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CHEMBRIDGE-ZINC04671752

 MMsINC code: MMs00775700
Type: Neutral
Formula: C18H19N5O3S
SMILES:   s1c2c(nc1N\C(=N/C(=O)CN1C(=O)C3C(CCCC3)C1=O)\N)cccc2
InChI:   InChI=1/C18H19N5O3S/c19-17(22-18-20-12-7-3-4-8-13(12)27-18)21-14(24)9-23-15(25)10-5-1-2-6-11(10)16(23)26/h3-4,7-8,10-11H,1-2,5-6,9H2,(H3,19,20,21,22,24)/t10-,11+

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Potential Energy
Epot(MMFF94)=26.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.448 g/mol  logS: -5.00162  SlogP: 1.7247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418706  Sterimol/B1: 3.62084  Sterimol/B2: 3.86935  Sterimol/B3: 4.19938
  Sterimol/B4: 5.80511  Sterimol/L: 18.5574 
 
 Surface and Volume Properties
  Accessible surface: 616.39  Positive charged surface: 400.807  Negative charged surface: 215.583  Volume: 339.125
  Hydrophobic surface: 405.943  Hydrophilic surface: 210.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.