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ENAMINE-ZINC06507291

 MMsINC code: MMs01664273
Type: Neutral
Formula: C20H20ClN3OS
SMILES:   Clc1ccccc1-c1nnc(SCC2OCCC2)n1Cc1ccccc1
InChI:   InChI=1/C20H20ClN3OS/c21-18-11-5-4-10-17(18)19-22-23-20(26-14-16-9-6-12-25-16)24(19)13-15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=75.6457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.919 g/mol  logS: -7.3834  SlogP: 5.1843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777919  Sterimol/B1: 2.37726  Sterimol/B2: 4.27724  Sterimol/B3: 4.32588
  Sterimol/B4: 8.26648  Sterimol/L: 17.3993 
 
 Surface and Volume Properties
  Accessible surface: 626.464  Positive charged surface: 368.062  Negative charged surface: 258.402  Volume: 360.75
  Hydrophobic surface: 556.131  Hydrophilic surface: 70.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.