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CHEMBRIDGE-ZINC02846324

 MMsINC code: MMs00726020
Type: Neutral
Formula: C17H18N8O2S
SMILES:   S(Cc1nc(nc(n1)N)Nc1ccccc1)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C17H18N8O2S/c1-2-27-14(26)11-8-20-17(24-13(11)18)28-9-12-22-15(19)25-16(23-12)21-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H2,18,20,24)(H3,19,21,22,23,25)

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Potential Energy
Epot(MMFF94)=-10.9787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.451 g/mol  logS: -5.86168  SlogP: 2.305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470175  Sterimol/B1: 2.35998  Sterimol/B2: 3.62276  Sterimol/B3: 5.14998
  Sterimol/B4: 6.48362  Sterimol/L: 22.3062 
 
 Surface and Volume Properties
  Accessible surface: 691.177  Positive charged surface: 470.817  Negative charged surface: 220.36  Volume: 353.75
  Hydrophobic surface: 359.897  Hydrophilic surface: 331.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.