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CHEMDIV-ZINC06780451

 MMsINC code: MMs01021183
Type: Neutral
Formula: C22H20ClN3OS
SMILES:   Clc1ccc(cc1)CCNC(=O)c1sc2nc(cc(c2c1-n1cccc1)C)C
InChI:   InChI=1/C22H20ClN3OS/c1-14-13-15(2)25-22-18(14)19(26-11-3-4-12-26)20(28-22)21(27)24-10-9-16-5-7-17(23)8-6-16/h3-8,11-13H,9-10H2,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=97.3566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.941 g/mol  logS: -6.20278  SlogP: 5.32971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411578  Sterimol/B1: 3.56644  Sterimol/B2: 3.67754  Sterimol/B3: 4.63635
  Sterimol/B4: 7.13764  Sterimol/L: 20.3462 
 
 Surface and Volume Properties
  Accessible surface: 677.619  Positive charged surface: 353.074  Negative charged surface: 320.34  Volume: 381.125
  Hydrophobic surface: 611.315  Hydrophilic surface: 66.304
 
 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.