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ENAMINE-ZINC01510580

 MMsINC code: MMs01242266
Type: Neutral
Formula: C10H8N2O4S
SMILES:   S(N1C(=O)CCC1=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H8N2O4S/c13-9-5-6-10(14)11(9)17-8-3-1-7(2-4-8)12(15)16/h1-4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.25 g/mol  logS: -3.675  SlogP: 1.7509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841106  Sterimol/B1: 3.33074  Sterimol/B2: 3.9973  Sterimol/B3: 3.99793
  Sterimol/B4: 5.22642  Sterimol/L: 13.1606 
 
 Surface and Volume Properties
  Accessible surface: 418.325  Positive charged surface: 165.281  Negative charged surface: 253.043  Volume: 205.625
  Hydrophobic surface: 258.601  Hydrophilic surface: 159.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.