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ENAMINE-ZINC06566282

 MMsINC code: MMs01675302
Type: Neutral
Formula: C15H16ClNO2S
SMILES:   Clc1ccccc1CNS(=O)(=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C15H16ClNO2S/c1-11-7-8-14(9-12(11)2)20(18,19)17-10-13-5-3-4-6-15(13)16/h3-9,17H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.817 g/mol  logS: -4.67289  SlogP: 3.70174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120637  Sterimol/B1: 3.16041  Sterimol/B2: 3.33226  Sterimol/B3: 4.71016
  Sterimol/B4: 6.19842  Sterimol/L: 15.3864 
 
 Surface and Volume Properties
  Accessible surface: 532.386  Positive charged surface: 259.086  Negative charged surface: 273.301  Volume: 279.875
  Hydrophobic surface: 455.268  Hydrophilic surface: 77.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.