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NCID-ZINC05085211

 MMsINC code: MMs02438661
Type: Neutral
Formula: C12H13N3O3S
SMILES:   s1nc2c(c1)C(NOC2)c1c([O-])c([nH+]cc1CO)C
InChI:   InChI=1/C12H13N3O3S/c1-6-12(17)10(7(3-16)2-13-6)11-8-5-19-15-9(8)4-18-14-11/h2,5,11,14,16-17H,3-4H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=71.1661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.32 g/mol  logS: -0.64342  SlogP: 1.65422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.18845  Sterimol/B1: 2.09872  Sterimol/B2: 3.8362  Sterimol/B3: 5.01068
  Sterimol/B4: 8.57403  Sterimol/L: 11.5189 
 
 Surface and Volume Properties
  Accessible surface: 449.451  Positive charged surface: 321.531  Negative charged surface: 127.92  Volume: 239.375
  Hydrophobic surface: 278.023  Hydrophilic surface: 171.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  Chiral centers: 1
 
 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.