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ASINEX-ZINC01211109

 MMsINC code: MMs00231197
Type: Neutral
Formula: C14H9NO2S3
SMILES:   S1\C(=C\c2oc(Sc3ccccc3)cc2)\C(=O)NC1=S
InChI:   InChI=1/C14H9NO2S3/c16-13-11(20-14(18)15-13)8-9-6-7-12(17-9)19-10-4-2-1-3-5-10/h1-8H,(H,15,16,18)/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.429 g/mol  logS: -7.25203  SlogP: 3.9196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100165  Sterimol/B1: 2.80342  Sterimol/B2: 4.3018  Sterimol/B3: 5.27118
  Sterimol/B4: 6.5668  Sterimol/L: 15.1097 
 
 Surface and Volume Properties
  Accessible surface: 514.917  Positive charged surface: 215.625  Negative charged surface: 299.292  Volume: 267.5
  Hydrophobic surface: 333.411  Hydrophilic surface: 181.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.