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ASINEX-ZINC00054022

 MMsINC code: MMs00065978
Type: Neutral
Formula: C15H11ClN4O2S
SMILES:   Clc1sc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1ccccc1O
InChI:   InChI=1/C15H11ClN4O2S/c16-14-6-5-13(23-14)10-7-11(19-18-10)15(22)20-17-8-9-3-1-2-4-12(9)21/h1-8,21H,(H,18,19)(H,20,22)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.798 g/mol  logS: -4.82844  SlogP: 3.2611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000767251  Sterimol/B1: 2.14764  Sterimol/B2: 2.22236  Sterimol/B3: 3.03436
  Sterimol/B4: 4.99208  Sterimol/L: 20.5994 
 
 Surface and Volume Properties
  Accessible surface: 586.039  Positive charged surface: 275.059  Negative charged surface: 310.98  Volume: 295.25
  Hydrophobic surface: 411.933  Hydrophilic surface: 174.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.