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ENAMINE-ZINC01701063

 MMsINC code: MMs01243474
Type: Neutral
Formula: C11H9NO2S2
SMILES:   S1\C(=C\c2cc(OC)ccc2)\C(=O)NC1=S
InChI:   InChI=1/C11H9NO2S2/c1-14-8-4-2-3-7(5-8)6-9-10(13)12-11(15)16-9/h2-6H,1H3,(H,12,13,15)/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.33 g/mol  logS: -4.39432  SlogP: 2.184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424448  Sterimol/B1: 2.51744  Sterimol/B2: 2.69197  Sterimol/B3: 2.8557
  Sterimol/B4: 6.53196  Sterimol/L: 14.1761 
 
 Surface and Volume Properties
  Accessible surface: 437.735  Positive charged surface: 220.838  Negative charged surface: 216.897  Volume: 216.875
  Hydrophobic surface: 243.04  Hydrophilic surface: 194.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.