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CHEMDIV-ZINC06743111

 MMsINC code: MMs01008052
Type: Neutral
Formula: C15H16ClNO2S2
SMILES:   Clc1sc(S(=O)(=O)N2CC(CCC2)c2ccccc2)cc1
InChI:   InChI=1/C15H16ClNO2S2/c16-14-8-9-15(20-14)21(18,19)17-10-4-7-13(11-17)12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.883 g/mol  logS: -4.56531  SlogP: 3.9698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126706  Sterimol/B1: 2.89313  Sterimol/B2: 3.42582  Sterimol/B3: 4.51611
  Sterimol/B4: 6.9987  Sterimol/L: 15.8883 
 
 Surface and Volume Properties
  Accessible surface: 548.72  Positive charged surface: 254.772  Negative charged surface: 293.948  Volume: 294.75
  Hydrophobic surface: 493.57  Hydrophilic surface: 55.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.