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NCID-ZINC01618709

 MMsINC code: MMs02267396
Type: Neutral
Formula: C13H19ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N(C(C)C)C(=O)NCCC)cc1
InChI:   InChI=1/C13H19ClN2O3S/c1-4-9-15-13(17)16(10(2)3)20(18,19)12-7-5-11(14)6-8-12/h5-8,10H,4,9H2,1-3H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.825 g/mol  logS: -3.46298  SlogP: 2.8587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143051  Sterimol/B1: 2.9764  Sterimol/B2: 3.35656  Sterimol/B3: 5.03815
  Sterimol/B4: 7.01595  Sterimol/L: 14.7704 
 
 Surface and Volume Properties
  Accessible surface: 533.104  Positive charged surface: 275.447  Negative charged surface: 257.657  Volume: 284.25
  Hydrophobic surface: 398.061  Hydrophilic surface: 135.043
 
 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.