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ASINEX-ZINC00888799

 MMsINC code: MMs00209020
Type: Neutral
Formula: C24H19N5O2S
SMILES:   S(CC=1NC(=O)c2c(N=1)cccc2)c1nnc(n1Cc1ccccc1)-c1ccccc1O
InChI:   InChI=1/C24H19N5O2S/c30-20-13-7-5-11-18(20)22-27-28-24(29(22)14-16-8-2-1-3-9-16)32-15-21-25-19-12-6-4-10-17(19)23(31)26-21/h1-13,30H,14-15H2,(H,25,26,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.515 g/mol  logS: -8.19305  SlogP: 4.5311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409165  Sterimol/B1: 2.18668  Sterimol/B2: 2.30611  Sterimol/B3: 4.96934
  Sterimol/B4: 9.3429  Sterimol/L: 19.803 
 
 Surface and Volume Properties
  Accessible surface: 684.13  Positive charged surface: 387.762  Negative charged surface: 296.368  Volume: 401.25
  Hydrophobic surface: 504.09  Hydrophilic surface: 180.04
 
 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: 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.