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CHEMBRIDGE-ZINC02861506

 MMsINC code: MMs00728475
Type: Neutral
Formula: C21H22ClN7S
SMILES:   Clc1cccc(NC(=S)N/C(=N/c2nc(cc(n2)C)C)/NCc2cccnc2)c1C
InChI:   InChI=1/C21H22ClN7S/c1-13-10-14(2)26-20(25-13)28-19(24-12-16-6-5-9-23-11-16)29-21(30)27-18-8-4-7-17(22)15(18)3/h4-11H,12H2,1-3H3,(H3,24,25,26,27,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.975 g/mol  logS: -6.34621  SlogP: 4.48056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114477  Sterimol/B1: 2.05386  Sterimol/B2: 2.43485  Sterimol/B3: 7.01911
  Sterimol/B4: 9.34554  Sterimol/L: 18.0601 
 
 Surface and Volume Properties
  Accessible surface: 738.966  Positive charged surface: 442.373  Negative charged surface: 296.593  Volume: 406
  Hydrophobic surface: 618.798  Hydrophilic surface: 120.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.