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PUBCHEM-ZINC06233507

 MMsINC code: MMs03627081
Type: Neutral
Formula: C12H13N5O2S
SMILES:   S1CCC(NC(=O)C=2N=Nc3n(nc(c3)C)C=2C)C1=O
InChI:   InChI=1/C12H13N5O2S/c1-6-5-9-14-15-10(7(2)17(9)16-6)11(18)13-8-3-4-20-12(8)19/h5,8H,3-4H2,1-2H3,(H,13,18)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=60.7601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.335 g/mol  logS: -3.10401  SlogP: 1.62562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472401  Sterimol/B1: 2.68783  Sterimol/B2: 3.00326  Sterimol/B3: 4.19554
  Sterimol/B4: 5.02023  Sterimol/L: 15.9121 
 
 Surface and Volume Properties
  Accessible surface: 500.558  Positive charged surface: 258.406  Negative charged surface: 242.152  Volume: 249.375
  Hydrophobic surface: 360.594  Hydrophilic surface: 139.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.