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PUBCHEM-ZINC05746422

 MMsINC code: MMs03369099
Type: Neutral
Formula: C16H17ClN2O4S
SMILES:   Clc1cc(C)c(OCC(=O)NNS(=O)(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C16H17ClN2O4S/c1-11-3-6-14(7-4-11)24(21,22)19-18-16(20)10-23-15-8-5-13(17)9-12(15)2/h3-9,19H,10H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.841 g/mol  logS: -5.00339  SlogP: 2.34534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027011  Sterimol/B1: 2.65212  Sterimol/B2: 3.01219  Sterimol/B3: 3.99304
  Sterimol/B4: 7.77044  Sterimol/L: 17.8002 
 
 Surface and Volume Properties
  Accessible surface: 624.446  Positive charged surface: 305.021  Negative charged surface: 319.425  Volume: 319.25
  Hydrophobic surface: 489.644  Hydrophilic surface: 134.802
 
 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.