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ASINEX-ZINC00822583

 MMsINC code: MMs00181583
Type: Neutral
Formula: C30H28N4O4S2
SMILES:   S(=O)(=O)(Nc1ccc(cc1)-c1nn(-c2ccc(cc2)C)c(NS(=O)(=O)c2ccc(cc
2)C)c1)c1ccc(cc1)C
InChI:   InChI=1/C30H28N4O4S2/c1-21-4-14-26(15-5-21)34-30(33-40(37,38)28-18-8-23(3)9-19-28)20-29(31-34)24-10-12-25(13-11-24)32-39(35,36)27-16-6-22(2)7-17-27/h4-20,32-33H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 572.71 g/mol  logS: -8.99067  SlogP: 6.06616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18725  Sterimol/B1: 2.46792  Sterimol/B2: 3.84757  Sterimol/B3: 7.09832
  Sterimol/B4: 10.7561  Sterimol/L: 18.7205 
 
 Surface and Volume Properties
  Accessible surface: 856.535  Positive charged surface: 425.956  Negative charged surface: 430.579  Volume: 520.375
  Hydrophobic surface: 691.473  Hydrophilic surface: 165.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.