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CHEMDIV-ZINC06798835

 MMsINC code: MMs01027200
Type: Neutral
Formula: C22H24ClN3OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCCN2CCCC2)cc(cc3)C)cc1
InChI:   InChI=1/C22H24ClN3OS/c1-15-4-9-18-19(14-15)25-20(21(18)28-17-7-5-16(23)6-8-17)22(27)24-10-13-26-11-2-3-12-26/h4-9,14,25H,2-3,10-13H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=64.0631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.973 g/mol  logS: -6.47757  SlogP: 5.10652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644017  Sterimol/B1: 2.25668  Sterimol/B2: 4.23114  Sterimol/B3: 4.75543
  Sterimol/B4: 11.6838  Sterimol/L: 17.6739 
 
 Surface and Volume Properties
  Accessible surface: 714.515  Positive charged surface: 425.346  Negative charged surface: 286.666  Volume: 391.5
  Hydrophobic surface: 656.577  Hydrophilic surface: 57.938
 
 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


MMs01027201
CHEMDIV-ZINC06798835