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CHEMBRIDGE-ZINC01179754

 MMsINC code: MMs00681771
Type: Neutral
Formula: C18H12Cl2N4OS
SMILES:   Clc1c(NC(=O)Cn2c3c(nc2-c2scnc2)cccc3)cccc1Cl
InChI:   InChI=1/C18H12Cl2N4OS/c19-11-4-3-6-13(17(11)20)22-16(25)9-24-14-7-2-1-5-12(14)23-18(24)15-8-21-10-26-15/h1-8,10H,9H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.293 g/mol  logS: -6.68769  SlogP: 5.3717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12514  Sterimol/B1: 2.92636  Sterimol/B2: 3.67982  Sterimol/B3: 5.19131
  Sterimol/B4: 10.0222  Sterimol/L: 15.4227 
 
 Surface and Volume Properties
  Accessible surface: 606.375  Positive charged surface: 304.02  Negative charged surface: 302.355  Volume: 336.875
  Hydrophobic surface: 512.504  Hydrophilic surface: 93.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.