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PUBCHEM-ZINC01532076

 MMsINC code: MMs02813478
Type: Neutral
Formula: C12H13N5O6S2
SMILES:   s1ccc(S(=O)(=O)NC(=O)Nc2nc(nc(OC)n2)C)c1C(OC)=O
InChI:   InChI=1/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)

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Potential Energy
Epot(MMFF94)=-60.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.397 g/mol  logS: -3.97501  SlogP: 0.54712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111661  Sterimol/B1: 2.42148  Sterimol/B2: 3.69097  Sterimol/B3: 4.87516
  Sterimol/B4: 8.03032  Sterimol/L: 14.3801 
 
 Surface and Volume Properties
  Accessible surface: 590.642  Positive charged surface: 368.518  Negative charged surface: 222.125  Volume: 300.125
  Hydrophobic surface: 380.758  Hydrophilic surface: 209.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.