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CHEMDIV-ZINC06867457

 MMsINC code: MMs01048963
Type: Neutral
Formula: C23H25ClN2OS
SMILES:   Clc1ccc(cc1)CSc1c2c(n(c1)CC(=O)N1CCCCCC1)cccc2
InChI:   InChI=1/C23H25ClN2OS/c24-19-11-9-18(10-12-19)17-28-22-15-26(21-8-4-3-7-20(21)22)16-23(27)25-13-5-1-2-6-14-25/h3-4,7-12,15H,1-2,5-6,13-14,16-17H2

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Potential Energy
Epot(MMFF94)=74.7007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.985 g/mol  logS: -6.11488  SlogP: 6.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677976  Sterimol/B1: 2.50777  Sterimol/B2: 3.90574  Sterimol/B3: 4.22059
  Sterimol/B4: 8.89976  Sterimol/L: 20.1617 
 
 Surface and Volume Properties
  Accessible surface: 687.908  Positive charged surface: 395.647  Negative charged surface: 286.417  Volume: 394
  Hydrophobic surface: 628.802  Hydrophilic surface: 59.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.