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CHEMBRIDGE-ZINC02859295

 MMsINC code: MMs00728047
Type: Neutral
Formula: C17H17FN6O2S2
SMILES:   s1cc(nc1NC(=O)CSc1nnc(n1C)CNC(=O)c1ccc(F)cc1)C
InChI:   InChI=1/C17H17FN6O2S2/c1-10-8-27-16(20-10)21-14(25)9-28-17-23-22-13(24(17)2)7-19-15(26)11-3-5-12(18)6-4-11/h3-6,8H,7,9H2,1-2H3,(H,19,26)(H,20,21,25)

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Potential Energy
Epot(MMFF94)=56.1832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.493 g/mol  logS: -5.32255  SlogP: 3.00552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287756  Sterimol/B1: 3.00822  Sterimol/B2: 3.94491  Sterimol/B3: 4.46393
  Sterimol/B4: 5.86308  Sterimol/L: 23.2174 
 
 Surface and Volume Properties
  Accessible surface: 695.789  Positive charged surface: 386.211  Negative charged surface: 309.578  Volume: 358.75
  Hydrophobic surface: 496.277  Hydrophilic surface: 199.512
 
 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.