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NCID-ZINC00437383

 MMsINC code: MMs02217074
Type: Neutral
Formula: C11H13N5O4S
SMILES:   S(=O)(=O)(Nn1cnnc1)c1ccc(NC(OCC)=O)cc1
InChI:   InChI=1/C11H13N5O4S/c1-2-20-11(17)14-9-3-5-10(6-4-9)21(18,19)15-16-7-12-13-8-16/h3-8,15H,2H2,1H3,(H,14,17)

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Potential Energy
Epot(MMFF94)=43.7476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.322 g/mol  logS: -2.51039  SlogP: 0.7789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456288  Sterimol/B1: 2.68034  Sterimol/B2: 4.08018  Sterimol/B3: 4.27518
  Sterimol/B4: 5.12876  Sterimol/L: 16.6602 
 
 Surface and Volume Properties
  Accessible surface: 518.356  Positive charged surface: 304.727  Negative charged surface: 213.629  Volume: 254.625
  Hydrophobic surface: 290.512  Hydrophilic surface: 227.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.