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MAYBRIDGE-ZINC00140799

 MMsINC code: MMs02139462
Type: Neutral
Formula: C12H17NO2S2
SMILES:   S(CC(OC(=O)Nc1ccccc1)CSC)C
InChI:   InChI=1/C12H17NO2S2/c1-16-8-11(9-17-2)15-12(14)13-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.405 g/mol  logS: -3.64755  SlogP: 3.3297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476502  Sterimol/B1: 2.08595  Sterimol/B2: 2.60075  Sterimol/B3: 3.15399
  Sterimol/B4: 9.61035  Sterimol/L: 14.849 
 
 Surface and Volume Properties
  Accessible surface: 521.575  Positive charged surface: 312.202  Negative charged surface: 209.374  Volume: 257.5
  Hydrophobic surface: 423.763  Hydrophilic surface: 97.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.