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PUBCHEM-ZINC02855969

 MMsINC code: MMs02941082
Type: Neutral
Formula: C13H15N5O3S2
SMILES:   s1c(NC(=S)Nc2cnn(C)c2C(=O)N)c(cc1C)C(OC)=O
InChI:   InChI=1/C13H15N5O3S2/c1-6-4-7(12(20)21-3)11(23-6)17-13(22)16-8-5-15-18(2)9(8)10(14)19/h4-5H,1-3H3,(H2,14,19)(H2,16,17,22)

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Potential Energy
Epot(MMFF94)=146.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.427 g/mol  logS: -3.86391  SlogP: 1.84362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206292  Sterimol/B1: 2.26843  Sterimol/B2: 3.191  Sterimol/B3: 3.41052
  Sterimol/B4: 8.77832  Sterimol/L: 15.766 
 
 Surface and Volume Properties
  Accessible surface: 578.111  Positive charged surface: 387.181  Negative charged surface: 190.929  Volume: 297.375
  Hydrophobic surface: 357.538  Hydrophilic surface: 220.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.