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PUBCHEM-ZINC00665989

 MMsINC code: MMs02723408
Type: Neutral
Formula: C24H25ClN2O3S
SMILES:   Clc1ccccc1CNC(=O)CCc1ccc(S(=O)(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C24H25ClN2O3S/c1-18(20-7-3-2-4-8-20)27-31(29,30)22-14-11-19(12-15-22)13-16-24(28)26-17-21-9-5-6-10-23(21)25/h2-12,14-15,18,27H,13,16-17H2,1H3,(H,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.994 g/mol  logS: -5.90968  SlogP: 4.99037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325879  Sterimol/B1: 2.88875  Sterimol/B2: 3.50638  Sterimol/B3: 5.19309
  Sterimol/B4: 5.65351  Sterimol/L: 24.0355 
 
 Surface and Volume Properties
  Accessible surface: 751.584  Positive charged surface: 388.689  Negative charged surface: 362.895  Volume: 425
  Hydrophobic surface: 613.594  Hydrophilic surface: 137.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.