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CHEMBRIDGE-ZINC01059638

 MMsINC code: MMs00655689
Type: Neutral
Formula: C20H18ClN5OS
SMILES:   Clc1ccc(NC(=O)C=2C(n3ncnc3NC=2C)c2ccc(SC)cc2)cc1
InChI:   InChI=1/C20H18ClN5OS/c1-12-17(19(27)25-15-7-5-14(21)6-8-15)18(26-20(24-12)22-11-23-26)13-3-9-16(28-2)10-4-13/h3-11,18H,1-2H3,(H,25,27)(H,22,23,24)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=91.8912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.917 g/mol  logS: -6.53277  SlogP: 4.6765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236831  Sterimol/B1: 2.22433  Sterimol/B2: 2.39411  Sterimol/B3: 6.21704
  Sterimol/B4: 10.3592  Sterimol/L: 16.3919 
 
 Surface and Volume Properties
  Accessible surface: 646.181  Positive charged surface: 329.849  Negative charged surface: 316.332  Volume: 366.875
  Hydrophobic surface: 471.096  Hydrophilic surface: 175.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.