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CHEMBRIDGE-ZINC04748504

 MMsINC code: MMs00782950
Type: Neutral
Formula: C20H15ClN4OS
SMILES:   Clc1ccc(cc1)C(=O)CSc1nc2n(c3c(c2nn1)cccc3)CC=C
InChI:   InChI=1/C20H15ClN4OS/c1-2-11-25-16-6-4-3-5-15(16)18-19(25)22-20(24-23-18)27-12-17(26)13-7-9-14(21)10-8-13/h2-10H,1,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.886 g/mol  logS: -7.99736  SlogP: 5.0603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136596  Sterimol/B1: 2.097  Sterimol/B2: 2.42824  Sterimol/B3: 3.628
  Sterimol/B4: 9.48882  Sterimol/L: 19.7928 
 
 Surface and Volume Properties
  Accessible surface: 650.953  Positive charged surface: 299.2  Negative charged surface: 346.632  Volume: 353.625
  Hydrophobic surface: 468.994  Hydrophilic surface: 181.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.