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MAYBRIDGE-ZINC03126086

 MMsINC code: MMs02160696
Type: Neutral
Formula: C13H9ClN2OS2
SMILES:   Clc1ccc(SCc2onc(n2)-c2ccsc2)cc1
InChI:   InChI=1/C13H9ClN2OS2/c14-10-1-3-11(4-2-10)19-8-12-15-13(16-17-12)9-5-6-18-7-9/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.813 g/mol  logS: -6.36107  SlogP: 5.0102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429126  Sterimol/B1: 2.4427  Sterimol/B2: 2.95379  Sterimol/B3: 4.40226
  Sterimol/B4: 4.90577  Sterimol/L: 18.5222 
 
 Surface and Volume Properties
  Accessible surface: 518.929  Positive charged surface: 185.245  Negative charged surface: 328.302  Volume: 258
  Hydrophobic surface: 429.078  Hydrophilic surface: 89.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.