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ASINEX-ZINC00041465

 MMsINC code: MMs00062806
Type: Neutral
Formula: C14H15N3O5S
SMILES:   S=C1NC(C(C(OCC)=O)=C(N1)C)c1cc([N+](=O)[O-])c(O)cc1
InChI:   InChI=1/C14H15N3O5S/c1-3-22-13(19)11-7(2)15-14(23)16-12(11)8-4-5-10(18)9(6-8)17(20)21/h4-6,12,18H,3H2,1-2H3,(H2,15,16,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=61.4201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.356 g/mol  logS: -4.48969  SlogP: 1.7518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176386  Sterimol/B1: 2.39737  Sterimol/B2: 3.37412  Sterimol/B3: 4.11241
  Sterimol/B4: 8.01363  Sterimol/L: 13.3135 
 
 Surface and Volume Properties
  Accessible surface: 516.578  Positive charged surface: 271.835  Negative charged surface: 244.743  Volume: 286.5
  Hydrophobic surface: 256.416  Hydrophilic surface: 260.162
 
 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.