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CHEMSTAR-ZINC03991733

 MMsINC code: MMs01085973
Type: Neutral
Formula: C32H29N5O4S
SMILES:   S(=O)(=O)(Nc1ccc(N=Nc2cc(C(=O)Nc3ccccc3N(C)C)c(O)c3c2cccc3)c
c1)c1ccc(cc1)C
InChI:   InChI=1/C32H29N5O4S/c1-21-12-18-24(19-13-21)42(40,41)36-23-16-14-22(15-17-23)34-35-29-20-27(31(38)26-9-5-4-8-25(26)29)32(39)33-28-10-6-7-11-30(28)37(2)3/h4-20,36,38H,1-3H3,(H,33,39)/b35-34+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 579.681 g/mol  logS: -8.82677  SlogP: 7.38832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108453  Sterimol/B1: 2.1105  Sterimol/B2: 4.26992  Sterimol/B3: 8.47742
  Sterimol/B4: 11.0781  Sterimol/L: 19.7162 
 
 Surface and Volume Properties
  Accessible surface: 889.817  Positive charged surface: 520.402  Negative charged surface: 359.559  Volume: 534.625
  Hydrophobic surface: 751.579  Hydrophilic surface: 138.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.