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ENAMINE-ZINC04785176

 MMsINC code: MMs01551742
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-/m1/s1

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Potential Energy
Epot(MMFF94)=46.2648 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: 0.0382861  Sterimol/B1: 3.07616  Sterimol/B2: 3.8518  Sterimol/B3: 3.93839
  Sterimol/B4: 4.73475  Sterimol/L: 18.9448 
 
 Surface and Volume Properties
  Accessible surface: 551.331  Positive charged surface: 257.658  Negative charged surface: 293.673  Volume: 279.75
  Hydrophobic surface: 268.917  Hydrophilic surface: 282.414
 
 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.