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CHEMBRIDGE-ZINC02280426

 MMsINC code: MMs00706006
Type: Neutral
Formula: C18H15ClN4OS
SMILES:   Clc1ccc(cc1)-c1nnc(S)n1\N=C/c1cccc(CC=C)c1O
InChI:   InChI=1/C18H15ClN4OS/c1-2-4-12-5-3-6-14(16(12)24)11-20-23-17(21-22-18(23)25)13-7-9-15(19)10-8-13/h2-3,5-11,24H,1,4H2,(H,22,25)/b20-11-

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Potential Energy
Epot(MMFF94)=161.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.864 g/mol  logS: -7.72041  SlogP: 4.20347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124332  Sterimol/B1: 3.0024  Sterimol/B2: 3.49183  Sterimol/B3: 5.21492
  Sterimol/B4: 7.77419  Sterimol/L: 16.0261 
 
 Surface and Volume Properties
  Accessible surface: 577.838  Positive charged surface: 259.811  Negative charged surface: 318.027  Volume: 331.125
  Hydrophobic surface: 377.976  Hydrophilic surface: 199.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.