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ASINEX-ZINC01232212

 MMsINC code: MMs00233420
Type: Neutral
Formula: C14H9NO2S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccccc2)\C(=O)NC1=S
InChI:   InChI=1/C14H9NO2S2/c16-13-12(19-14(18)15-13)8-10-6-7-11(17-10)9-4-2-1-3-5-9/h1-8H,(H,15,16,18)/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.363 g/mol  logS: -6.49069  SlogP: 3.4354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00270182  Sterimol/B1: 2.26514  Sterimol/B2: 2.4662  Sterimol/B3: 3.31611
  Sterimol/B4: 6.94135  Sterimol/L: 15.5031 
 
 Surface and Volume Properties
  Accessible surface: 482.137  Positive charged surface: 213.879  Negative charged surface: 268.258  Volume: 250
  Hydrophobic surface: 299.835  Hydrophilic surface: 182.302
 
 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.