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CHEMDIV-ZINC02849251

 MMsINC code: MMs00888343
Type: Neutral
Formula: C21H21ClN2O4S
SMILES:   Clc1ccc(cc1)C(Oc1n(nc(C)c1S(=O)(=O)c1ccccc1)C(C)(C)C)=O
InChI:   InChI=1/C21H21ClN2O4S/c1-14-18(29(26,27)17-8-6-5-7-9-17)19(24(23-14)21(2,3)4)28-20(25)15-10-12-16(22)13-11-15/h5-13H,1-4H3

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Potential Energy
Epot(MMFF94)=115.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.928 g/mol  logS: -6.13411  SlogP: 4.96342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217893  Sterimol/B1: 2.78885  Sterimol/B2: 4.30074  Sterimol/B3: 5.98097
  Sterimol/B4: 8.19024  Sterimol/L: 15.6401 
 
 Surface and Volume Properties
  Accessible surface: 657.783  Positive charged surface: 313.075  Negative charged surface: 344.708  Volume: 387.625
  Hydrophobic surface: 545.058  Hydrophilic surface: 112.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.