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ASINEX-ZINC04945281

 MMsINC code: MMs00410231
Type: Neutral
Formula: C15H13ClN4O2S
SMILES:   Clc1ccc(cc1)-c1nc(on1)CSC=1NC(=O)C=C(N=1)CC
InChI:   InChI=1/C15H13ClN4O2S/c1-2-11-7-12(21)18-15(17-11)23-8-13-19-14(20-22-13)9-3-5-10(16)6-4-9/h3-7H,2,8H2,1H3,(H,17,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.814 g/mol  logS: -6.52341  SlogP: 3.6693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511851  Sterimol/B1: 2.41877  Sterimol/B2: 3.7197  Sterimol/B3: 4.05274
  Sterimol/B4: 7.19591  Sterimol/L: 18.6515 
 
 Surface and Volume Properties
  Accessible surface: 598.84  Positive charged surface: 290.566  Negative charged surface: 308.274  Volume: 299.375
  Hydrophobic surface: 387.585  Hydrophilic surface: 211.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.