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CHEMBRIDGE-ZINC04837195

 MMsINC code: MMs00796512
Type: Neutral
Formula: C13H13N3O4S
SMILES:   S=C1NC(C(C(=O)C)=C(N1)C)c1cc([N+](=O)[O-])ccc1O
InChI:   InChI=1/C13H13N3O4S/c1-6-11(7(2)17)12(15-13(21)14-6)9-5-8(16(19)20)3-4-10(9)18/h3-5,12,18H,1-2H3,(H2,14,15,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=73.7897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.33 g/mol  logS: -4.09302  SlogP: 1.7777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.290582  Sterimol/B1: 3.43972  Sterimol/B2: 3.79053  Sterimol/B3: 4.86616
  Sterimol/B4: 7.10878  Sterimol/L: 11.8013 
 
 Surface and Volume Properties
  Accessible surface: 478.015  Positive charged surface: 203.9  Negative charged surface: 274.116  Volume: 256.875
  Hydrophobic surface: 226.071  Hydrophilic surface: 251.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.