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ENAMINE-ZINC06561195

 MMsINC code: MMs01674740
Type: Neutral
Formula: C16H20Cl2N2O3S
SMILES:   Clc1cc(S(=O)(=O)N(CC=C)CC(=O)NC2CCCC2)ccc1Cl
InChI:   InChI=1/C16H20Cl2N2O3S/c1-2-9-20(11-16(21)19-12-5-3-4-6-12)24(22,23)13-7-8-14(17)15(18)10-13/h2,7-8,10,12H,1,3-6,9,11H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.319 g/mol  logS: -4.39174  SlogP: 3.2289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711139  Sterimol/B1: 2.097  Sterimol/B2: 2.7892  Sterimol/B3: 4.91806
  Sterimol/B4: 8.04003  Sterimol/L: 17.2899 
 
 Surface and Volume Properties
  Accessible surface: 602.321  Positive charged surface: 315.438  Negative charged surface: 286.883  Volume: 339.75
  Hydrophobic surface: 479.196  Hydrophilic surface: 123.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.