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ASINEX-ZINC00931225

 MMsINC code: MMs00224747
Type: Neutral
Formula: C27H24N4O4S
SMILES:   s1cccc1CN(C(C(=O)NCc1ccccc1)c1ccc(cc1)C(OC)=O)C(=O)c1nccnc1
InChI:   InChI=1/C27H24N4O4S/c1-35-27(34)21-11-9-20(10-12-21)24(25(32)30-16-19-6-3-2-4-7-19)31(18-22-8-5-15-36-22)26(33)23-17-28-13-14-29-23/h2-15,17,24H,16,18H2,1H3,(H,30,32)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.579 g/mol  logS: -4.72633  SlogP: 4.6531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2987  Sterimol/B1: 2.45858  Sterimol/B2: 3.19105  Sterimol/B3: 8.88718
  Sterimol/B4: 9.68996  Sterimol/L: 17.8165 
 
 Surface and Volume Properties
  Accessible surface: 750.646  Positive charged surface: 504.237  Negative charged surface: 246.409  Volume: 464
  Hydrophobic surface: 640.673  Hydrophilic surface: 109.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.