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PUBCHEM-ZINC00645305

 MMsINC code: MMs02719671
Type: Neutral
Formula: C16H17ClN2O4S
SMILES:   Clc1cc(C)c(OCC(=O)N)cc1S(=O)(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C16H17ClN2O4S/c1-10-4-3-5-12(6-10)19-24(21,22)15-8-14(23-9-16(18)20)11(2)7-13(15)17/h3-8,19H,9H2,1-2H3,(H2,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.841 g/mol  logS: -4.74434  SlogP: 2.62174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155112  Sterimol/B1: 3.40479  Sterimol/B2: 4.43133  Sterimol/B3: 5.40098
  Sterimol/B4: 7.56598  Sterimol/L: 14.3617 
 
 Surface and Volume Properties
  Accessible surface: 577.32  Positive charged surface: 305.174  Negative charged surface: 272.146  Volume: 311.875
  Hydrophobic surface: 385.987  Hydrophilic surface: 191.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.