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ANALYTICONDISCOVERY-ZINC08297162

 MMsINC code: MMs00039735
Type: Neutral
Formula: C24H22N2O4S
SMILES:   S(Cc1occc1)C1C2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccc(OC)cc1
InChI:   InChI=1/C24H22N2O4S/c1-29-17-7-4-15(5-8-17)16-6-9-20-19(13-16)24(28)26-11-10-21(22(26)23(27)25-20)31-14-18-3-2-12-30-18/h2-9,12-13,21-22H,10-11,14H2,1H3,(H,25,27)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.516 g/mol  logS: -7.11467  SlogP: 4.6902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972559  Sterimol/B1: 3.23987  Sterimol/B2: 4.13327  Sterimol/B3: 5.19238
  Sterimol/B4: 7.21738  Sterimol/L: 21.2074 
 
 Surface and Volume Properties
  Accessible surface: 713.083  Positive charged surface: 410.563  Negative charged surface: 290.592  Volume: 399.75
  Hydrophobic surface: 569.515  Hydrophilic surface: 143.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.