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PUBCHEM-ZINC05905741

 MMsINC code: MMs03438318
Type: Neutral
Formula: C12H13N3O2S
SMILES:   S=C1N=CNc2c1n1c(CCC1)c2C(OCC)=O
InChI:   InChI=1/C12H13N3O2S/c1-2-17-12(16)8-7-4-3-5-15(7)10-9(8)13-6-14-11(10)18/h6H,2-5H2,1H3,(H,13,14,18)

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Potential Energy
Epot(MMFF94)=45.9871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.321 g/mol  logS: -3.07866  SlogP: 2.00667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773753  Sterimol/B1: 2.13858  Sterimol/B2: 4.68472  Sterimol/B3: 4.71178
  Sterimol/B4: 6.53273  Sterimol/L: 14.0853 
 
 Surface and Volume Properties
  Accessible surface: 481.672  Positive charged surface: 316.562  Negative charged surface: 165.109  Volume: 237.125
  Hydrophobic surface: 271.744  Hydrophilic surface: 209.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.