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CHEMBRIDGE-ZINC02859369

 MMsINC code: MMs00728061
Type: Neutral
Formula: C19H22N6O2S2
SMILES:   s1cc(nc1NC(=O)CSc1nnc(n1CC)CNC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C19H22N6O2S2/c1-4-25-15(9-20-17(27)14-7-5-6-12(2)8-14)23-24-19(25)29-11-16(26)22-18-21-13(3)10-28-18/h5-8,10H,4,9,11H2,1-3H3,(H,20,27)(H,21,22,26)

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Potential Energy
Epot(MMFF94)=57.2138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.557 g/mol  logS: -5.8287  SlogP: 3.56494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289551  Sterimol/B1: 1.97201  Sterimol/B2: 2.69751  Sterimol/B3: 4.92378
  Sterimol/B4: 8.73784  Sterimol/L: 24.1219 
 
 Surface and Volume Properties
  Accessible surface: 734.543  Positive charged surface: 422.154  Negative charged surface: 312.389  Volume: 392
  Hydrophobic surface: 523.039  Hydrophilic surface: 211.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.