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PUBCHEM-ZINC01148281

 MMsINC code: MMs02779338
Type: Neutral
Formula: C23H23ClN2O4S
SMILES:   Clc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C23H23ClN2O4S/c1-17(18-7-3-2-4-8-18)26-31(28,29)21-13-11-20(12-14-21)30-16-23(27)25-15-19-9-5-6-10-22(19)24/h2-14,17,26H,15-16H2,1H3,(H,25,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.966 g/mol  logS: -6.04311  SlogP: 4.4366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722953  Sterimol/B1: 2.0911  Sterimol/B2: 5.42973  Sterimol/B3: 5.75788
  Sterimol/B4: 6.82691  Sterimol/L: 19.6483 
 
 Surface and Volume Properties
  Accessible surface: 747.334  Positive charged surface: 384.491  Negative charged surface: 362.842  Volume: 415.375
  Hydrophobic surface: 600.232  Hydrophilic surface: 147.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.