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CHEMDIV-ZINC05144996

 MMsINC code: MMs00991869
Type: Neutral
Formula: C22H24ClN3OS
SMILES:   Clc1ccc(cc1)CCNC(=O)c1cc2sc(nc2cc1)N1CCC(CC1)C
InChI:   InChI=1/C22H24ClN3OS/c1-15-9-12-26(13-10-15)22-25-19-7-4-17(14-20(19)28-22)21(27)24-11-8-16-2-5-18(23)6-3-16/h2-7,14-15H,8-13H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=97.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.973 g/mol  logS: -6.5783  SlogP: 5.15847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193165  Sterimol/B1: 3.45246  Sterimol/B2: 3.68751  Sterimol/B3: 3.69223
  Sterimol/B4: 4.05142  Sterimol/L: 24.7901 
 
 Surface and Volume Properties
  Accessible surface: 708.284  Positive charged surface: 416.282  Negative charged surface: 292.002  Volume: 390.5
  Hydrophobic surface: 610.84  Hydrophilic surface: 97.444
 
 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.