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PUBCHEM-ZINC01367876

 MMsINC code: MMs02800051
Type: Neutral
Formula: C20H22ClN3O2S
SMILES:   Clc1nc2c(cc1CN(Cc1sccc1)C(=O)N(C)C)cc(OCC)cc2
InChI:   InChI=1/C20H22ClN3O2S/c1-4-26-16-7-8-18-14(11-16)10-15(19(21)22-18)12-24(20(25)23(2)3)13-17-6-5-9-27-17/h5-11H,4,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=261.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.934 g/mol  logS: -4.7465  SlogP: 5.565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770452  Sterimol/B1: 3.83857  Sterimol/B2: 3.98578  Sterimol/B3: 4.12154
  Sterimol/B4: 6.57032  Sterimol/L: 17.7896 
 
 Surface and Volume Properties
  Accessible surface: 607.878  Positive charged surface: 413.785  Negative charged surface: 189.54  Volume: 361
  Hydrophobic surface: 525.643  Hydrophilic surface: 82.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.