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CHEMDIV-ZINC06798817

 MMsINC code: MMs01027181
Type: Neutral
Formula: C22H26ClN3OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCCN(CC)CC)cc(cc3)C)cc1
InChI:   InChI=1/C22H26ClN3OS/c1-4-26(5-2)13-12-24-22(27)20-21(28-17-9-7-16(23)8-10-17)18-11-6-15(3)14-19(18)25-20/h6-11,14,25H,4-5,12-13H2,1-3H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=67.2341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.989 g/mol  logS: -6.57961  SlogP: 5.35252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943483  Sterimol/B1: 2.82736  Sterimol/B2: 6.3066  Sterimol/B3: 6.74745
  Sterimol/B4: 7.18819  Sterimol/L: 17.2045 
 
 Surface and Volume Properties
  Accessible surface: 724.798  Positive charged surface: 420.982  Negative charged surface: 300.836  Volume: 402.875
  Hydrophobic surface: 626.573  Hydrophilic surface: 98.225
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01027182
CHEMDIV-ZINC06798817