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ENAMINE-ZINC04785173

 MMsINC code: MMs01551741
Type: Neutral
Formula: C14H13N3O5S
SMILES:   S1C(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)N(CC=C)C1=O
InChI:   InChI=1/C14H13N3O5S/c1-2-7-16-13(19)11(23-14(16)20)8-12(18)15-9-3-5-10(6-4-9)17(21)22/h2-6,11H,1,7-8H2,(H,15,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=46.6445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.34 g/mol  logS: -4.40592  SlogP: 2.1734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339512  Sterimol/B1: 2.26909  Sterimol/B2: 3.54857  Sterimol/B3: 4.62095
  Sterimol/B4: 4.9149  Sterimol/L: 18.4976 
 
 Surface and Volume Properties
  Accessible surface: 548.899  Positive charged surface: 258.028  Negative charged surface: 290.871  Volume: 282.875
  Hydrophobic surface: 265.288  Hydrophilic surface: 283.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.