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ASINEX-ZINC05006069

 MMsINC code: MMs00433905
Type: Neutral
Formula: C17H14ClN3O2S
SMILES:   Clc1cc(ccc1)CC1S\C(\NC1=O)=N/N=C/c1ccc(O)cc1
InChI:   InChI=1/C17H14ClN3O2S/c18-13-3-1-2-12(8-13)9-15-16(23)20-17(24-15)21-19-10-11-4-6-14(22)7-5-11/h1-8,10,15,22H,9H2,(H,20,21,23)/b19-10+/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.837 g/mol  logS: -5.65072  SlogP: 3.20977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148184  Sterimol/B1: 2.49811  Sterimol/B2: 3.46504  Sterimol/B3: 4.5998
  Sterimol/B4: 5.69504  Sterimol/L: 19.4108 
 
 Surface and Volume Properties
  Accessible surface: 606.223  Positive charged surface: 297.655  Negative charged surface: 308.568  Volume: 315
  Hydrophobic surface: 413.06  Hydrophilic surface: 193.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.