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ENAMINE-ZINC04977633

 MMsINC code: MMs01570958
Type: Neutral
Formula: C14H9N3O5S
SMILES:   s1cccc1C(OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N)=O
InChI:   InChI=1/C14H9N3O5S/c15-7-9-6-10(17(20)21)3-4-11(9)16-13(18)8-22-14(19)12-2-1-5-23-12/h1-6H,8H2,(H,16,18)

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Potential Energy
Epot(MMFF94)=87.8917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.308 g/mol  logS: -4.71087  SlogP: 2.32348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00948732  Sterimol/B1: 2.53166  Sterimol/B2: 2.93563  Sterimol/B3: 3.97926
  Sterimol/B4: 6.28453  Sterimol/L: 18.4542 
 
 Surface and Volume Properties
  Accessible surface: 553.709  Positive charged surface: 227.061  Negative charged surface: 326.648  Volume: 270.5
  Hydrophobic surface: 318.98  Hydrophilic surface: 234.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.