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PEAKDALE-ZINC01503339

 MMsINC code: MMs02613170
Type: Neutral
Formula: C13H13N3O4S
SMILES:   S(c1ccccc1C(OC)=O)c1nc(OC)nc(OC)n1
InChI:   InChI=1/C13H13N3O4S/c1-18-10(17)8-6-4-5-7-9(8)21-13-15-11(19-2)14-12(16-13)20-3/h4-7H,1-3H3

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Potential Energy
Epot(MMFF94)=17.2545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.33 g/mol  logS: -5.58317  SlogP: 1.8266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209386  Sterimol/B1: 2.48135  Sterimol/B2: 3.65922  Sterimol/B3: 7.0951
  Sterimol/B4: 7.1725  Sterimol/L: 13.6915 
 
 Surface and Volume Properties
  Accessible surface: 529.342  Positive charged surface: 379.171  Negative charged surface: 150.171  Volume: 266.625
  Hydrophobic surface: 401.369  Hydrophilic surface: 127.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.