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PUBCHEM-ZINC05882408

 MMsINC code: MMs03427039
Type: Neutral
Formula: C21H22ClN3O2S
SMILES:   Clc1cc(Sc2n(Cc3ccccc3)c(nc2C(C)C)COC(=O)N)ccc1
InChI:   InChI=1/C21H22ClN3O2S/c1-14(2)19-20(28-17-10-6-9-16(22)11-17)25(12-15-7-4-3-5-8-15)18(24-19)13-27-21(23)26/h3-11,14H,12-13H2,1-2H3,(H2,23,26)

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Potential Energy
Epot(MMFF94)=46.0361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.945 g/mol  logS: -6.41951  SlogP: 5.9875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253411  Sterimol/B1: 2.19713  Sterimol/B2: 4.129  Sterimol/B3: 6.31305
  Sterimol/B4: 8.48238  Sterimol/L: 15.0744 
 
 Surface and Volume Properties
  Accessible surface: 659.029  Positive charged surface: 357.882  Negative charged surface: 301.146  Volume: 387.625
  Hydrophobic surface: 492.824  Hydrophilic surface: 166.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.