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ENAMINE-ZINC03324201

 MMsINC code: MMs01372051
Type: Neutral
Formula: C14H16ClNO3S2
SMILES:   Clc1sc(S(=O)(=O)N(Cc2ccc(OCC)cc2)C)cc1
InChI:   InChI=1/C14H16ClNO3S2/c1-3-19-12-6-4-11(5-7-12)10-16(2)21(17,18)14-9-8-13(15)20-14/h4-9H,3,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.871 g/mol  logS: -4.45449  SlogP: 3.8873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146206  Sterimol/B1: 3.12006  Sterimol/B2: 4.1807  Sterimol/B3: 4.98755
  Sterimol/B4: 6.36364  Sterimol/L: 14.3056 
 
 Surface and Volume Properties
  Accessible surface: 530.782  Positive charged surface: 281.133  Negative charged surface: 249.649  Volume: 295.25
  Hydrophobic surface: 432.141  Hydrophilic surface: 98.641
 
 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.