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ENAMINE-ZINC00056951

 MMsINC code: MMs01222675
Type: Neutral
Formula: C10H13NO2S3
SMILES:   S(=O)(=O)(N=C(SC)SC)c1ccc(cc1)C
InChI:   InChI=1/C10H13NO2S3/c1-8-4-6-9(7-5-8)16(12,13)11-10(14-2)15-3/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.417 g/mol  logS: -4.63321  SlogP: 2.76572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853996  Sterimol/B1: 3.57007  Sterimol/B2: 3.72534  Sterimol/B3: 4.13706
  Sterimol/B4: 4.86071  Sterimol/L: 14.7602 
 
 Surface and Volume Properties
  Accessible surface: 480.306  Positive charged surface: 237.353  Negative charged surface: 242.953  Volume: 236.5
  Hydrophobic surface: 367.073  Hydrophilic surface: 113.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.