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PUBCHEM-ZINC00386191

 MMsINC code: MMs02670103
Type: Neutral
Formula: C11H15ClN2O4S
SMILES:   Clc1cc(C)c(OCC(=O)N)cc1S(=O)(=O)N(C)C
InChI:   InChI=1/C11H15ClN2O4S/c1-7-4-8(12)10(19(16,17)14(2)3)5-9(7)18-6-11(13)15/h4-5H,6H2,1-3H3,(H2,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.77 g/mol  logS: -2.52214  SlogP: 0.76282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753908  Sterimol/B1: 2.26517  Sterimol/B2: 3.08992  Sterimol/B3: 4.54521
  Sterimol/B4: 7.63372  Sterimol/L: 13.9411 
 
 Surface and Volume Properties
  Accessible surface: 495.984  Positive charged surface: 314.369  Negative charged surface: 181.615  Volume: 254
  Hydrophobic surface: 325.764  Hydrophilic surface: 170.22
 
 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.