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PUBCHEM-ZINC02991680

 MMsINC code: MMs02976283
Type: Neutral
Formula: C23H23ClN2O4S
SMILES:   Clc1ccc(N(S(=O)(=O)c2ccc(OC)cc2)CC(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C23H23ClN2O4S/c1-17(18-6-4-3-5-7-18)25-23(27)16-26(20-10-8-19(24)9-11-20)31(28,29)22-14-12-21(30-2)13-15-22/h3-15,17H,16H2,1-2H3,(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.966 g/mol  logS: -6.17465  SlogP: 4.5168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15029  Sterimol/B1: 2.37204  Sterimol/B2: 4.00583  Sterimol/B3: 7.22314
  Sterimol/B4: 9.56007  Sterimol/L: 17.0023 
 
 Surface and Volume Properties
  Accessible surface: 706.261  Positive charged surface: 377.592  Negative charged surface: 328.669  Volume: 414.25
  Hydrophobic surface: 600.499  Hydrophilic surface: 105.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.