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ANALYTICONDISCOVERY-ZINC04147449

 MMsINC code: MMs00029012
Type: Neutral
Formula: C29H29N5O4S
SMILES:   S(=O)(=O)(N1CC2CC(C1)CN1C2=CC=C(NC(=O)c2ccncc2)C1=O)c1c2c(cc
c1)c(N(C)C)ccc2
InChI:   InChI=1/C29H29N5O4S/c1-32(2)26-7-3-6-23-22(26)5-4-8-27(23)39(37,38)33-16-19-15-21(18-33)25-10-9-24(29(36)34(25)17-19)31-28(35)20-11-13-30-14-12-20/h3-14,19,21H,15-18H2,1-2H3,(H,31,35)/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.648 g/mol  logS: -5.47648  SlogP: 2.9812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917558  Sterimol/B1: 3.50162  Sterimol/B2: 3.53587  Sterimol/B3: 6.0639
  Sterimol/B4: 8.24173  Sterimol/L: 22.0326 
 
 Surface and Volume Properties
  Accessible surface: 784.793  Positive charged surface: 547.513  Negative charged surface: 229.434  Volume: 491.5
  Hydrophobic surface: 673.876  Hydrophilic surface: 110.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.