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IBS-ZINC02341968

 MMsINC code: MMs01837603
Type: Neutral
Formula: C15H18N4O2S
SMILES:   s1cccc1C1n2ncnc2N\C(=C\CC)\C1C(OCC)=O
InChI:   InChI=1/C15H18N4O2S/c1-3-6-10-12(14(20)21-4-2)13(11-7-5-8-22-11)19-15(18-10)16-9-17-19/h5-9,12-13H,3-4H2,1-2H3,(H,16,17,18)/b10-6+/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=61.5849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.401 g/mol  logS: -3.58481  SlogP: 2.9232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240227  Sterimol/B1: 2.28254  Sterimol/B2: 3.24754  Sterimol/B3: 5.01055
  Sterimol/B4: 9.50128  Sterimol/L: 13.7461 
 
 Surface and Volume Properties
  Accessible surface: 544.969  Positive charged surface: 359.387  Negative charged surface: 185.582  Volume: 292.25
  Hydrophobic surface: 371.126  Hydrophilic surface: 173.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.