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IFLAB-ZINC00189289

 MMsINC code: MMs01976899
Type: Neutral
Formula: C13H12N2O4S
SMILES:   s1c2c(cc1C(=O)N1CCOCC1)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C13H12N2O4S/c16-13(14-3-5-19-6-4-14)12-8-9-7-10(15(17)18)1-2-11(9)20-12/h1-2,7-8H,3-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.315 g/mol  logS: -4.16008  SlogP: 2.2819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458603  Sterimol/B1: 2.908  Sterimol/B2: 2.96286  Sterimol/B3: 3.66397
  Sterimol/B4: 5.23229  Sterimol/L: 15.9268 
 
 Surface and Volume Properties
  Accessible surface: 477.02  Positive charged surface: 260.796  Negative charged surface: 210.932  Volume: 246.5
  Hydrophobic surface: 347.474  Hydrophilic surface: 129.546
 
 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.