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PUBCHEM-ZINC00386195

 MMsINC code: MMs02670106
Type: Neutral
Formula: C13H19ClN2O4S
SMILES:   Clc1cc(C)c(OCC(=O)N)cc1S(=O)(=O)N(CC)CC
InChI:   InChI=1/C13H19ClN2O4S/c1-4-16(5-2)21(18,19)12-7-11(20-8-13(15)17)9(3)6-10(12)14/h6-7H,4-5,8H2,1-3H3,(H2,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.824 g/mol  logS: -3.17656  SlogP: 1.54302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801831  Sterimol/B1: 2.37427  Sterimol/B2: 4.13016  Sterimol/B3: 5.32753
  Sterimol/B4: 6.2959  Sterimol/L: 13.6463 
 
 Surface and Volume Properties
  Accessible surface: 534.241  Positive charged surface: 320.502  Negative charged surface: 213.739  Volume: 288.25
  Hydrophobic surface: 329.636  Hydrophilic surface: 204.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.