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ENAMINE-ZINC00620600

 MMsINC code: MMs01233992
Type: Neutral
Formula: C13H17ClN2O2S2
SMILES:   Clc1ccc(S(=O)(=O)NC(=S)NC2CCCCC2)cc1
InChI:   InChI=1/C13H17ClN2O2S2/c14-10-6-8-12(9-7-10)20(17,18)16-13(19)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.876 g/mol  logS: -4.89178  SlogP: 2.8255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879299  Sterimol/B1: 2.60351  Sterimol/B2: 4.54493  Sterimol/B3: 4.78504
  Sterimol/B4: 5.89206  Sterimol/L: 14.196 
 
 Surface and Volume Properties
  Accessible surface: 524.09  Positive charged surface: 278.351  Negative charged surface: 245.74  Volume: 282.25
  Hydrophobic surface: 394.742  Hydrophilic surface: 129.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.