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CHEMBRIDGE-ZINC01049213

 MMsINC code: MMs00652657
Type: Neutral
Formula: C17H16N6O3S
SMILES:   s1c2c(nc1NC(=O)Cn1c3c(nc1)N(C)C(=O)N(C)C3=O)c(ccc2)C
InChI:   InChI=1/C17H16N6O3S/c1-9-5-4-6-10-12(9)20-16(27-10)19-11(24)7-23-8-18-14-13(23)15(25)22(3)17(26)21(14)2/h4-6,8H,7H2,1-3H3,(H,19,20,24)

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Potential Energy
Epot(MMFF94)=17.6132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.42 g/mol  logS: -4.13208  SlogP: 2.34812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932392  Sterimol/B1: 2.87632  Sterimol/B2: 4.35029  Sterimol/B3: 5.41534
  Sterimol/B4: 5.67696  Sterimol/L: 17.8643 
 
 Surface and Volume Properties
  Accessible surface: 618.999  Positive charged surface: 432.279  Negative charged surface: 186.721  Volume: 331.875
  Hydrophobic surface: 465.064  Hydrophilic surface: 153.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.