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CHEMBRIDGE-ZINC00181117

 MMsINC code: MMs00593468
Type: Neutral
Formula: C13H13NO2S2
SMILES:   S1C(C(OCc2ccccc2)=O)=C(N(C)C1=S)C
InChI:   InChI=1/C13H13NO2S2/c1-9-11(18-13(17)14(9)2)12(15)16-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.384 g/mol  logS: -4.55034  SlogP: 3.1912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591892  Sterimol/B1: 2.14303  Sterimol/B2: 3.61392  Sterimol/B3: 3.62226
  Sterimol/B4: 7.49973  Sterimol/L: 15.2653 
 
 Surface and Volume Properties
  Accessible surface: 511.735  Positive charged surface: 264.254  Negative charged surface: 247.481  Volume: 256
  Hydrophobic surface: 356.394  Hydrophilic surface: 155.341
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.