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CHEMBLOCK-ZINC01075397

 MMsINC code: MMs00514137
Type: Neutral
Formula: C21H25ClN2O2S
SMILES:   Clc1c2[nH]c(C)c(c2ccc1)CCNS(=O)(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H25ClN2O2S/c1-14-17(18-6-5-7-19(22)20(18)24-14)12-13-23-27(25,26)16-10-8-15(9-11-16)21(2,3)4/h5-11,23-24H,12-13H2,1-4H3

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Potential Energy
Epot(MMFF94)=55.4339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.962 g/mol  logS: -6.40939  SlogP: 4.94819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109109  Sterimol/B1: 2.63414  Sterimol/B2: 4.22588  Sterimol/B3: 5.03056
  Sterimol/B4: 8.25324  Sterimol/L: 16.1646 
 
 Surface and Volume Properties
  Accessible surface: 674.51  Positive charged surface: 360.07  Negative charged surface: 309.444  Volume: 378.875
  Hydrophobic surface: 518.425  Hydrophilic surface: 156.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.