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ENAMINE-ZINC03496576

 MMsINC code: MMs01474068
Type: Neutral
Formula: C14H11N3O6S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OCC(=O)Nc1ccc(cc1)C(=O)N)=O
InChI:   InChI=1/C14H11N3O6S/c15-13(19)8-1-3-9(4-2-8)16-11(18)7-23-14(20)10-5-6-12(24-10)17(21)22/h1-6H,7H2,(H2,15,19)(H,16,18)

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Potential Energy
Epot(MMFF94)=84.9018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.323 g/mol  logS: -4.92332  SlogP: 1.5507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120887  Sterimol/B1: 2.18264  Sterimol/B2: 3.24029  Sterimol/B3: 4.18133
  Sterimol/B4: 5.54175  Sterimol/L: 19.5512 
 
 Surface and Volume Properties
  Accessible surface: 573.675  Positive charged surface: 263.743  Negative charged surface: 309.932  Volume: 281.875
  Hydrophobic surface: 297.324  Hydrophilic surface: 276.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.