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ASINEX-ZINC04578183

 MMsINC code: MMs00353416
Type: Neutral
Formula: C9H12N2O5S
SMILES:   S(=O)(=O)(NCCOC)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C9H12N2O5S/c1-16-6-5-10-17(14,15)9-4-2-3-8(7-9)11(12)13/h2-4,7,10H,5-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.27 g/mol  logS: -2.15573  SlogP: 0.5195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157882  Sterimol/B1: 2.39183  Sterimol/B2: 4.50313  Sterimol/B3: 4.63047
  Sterimol/B4: 5.96874  Sterimol/L: 13.2438 
 
 Surface and Volume Properties
  Accessible surface: 458.323  Positive charged surface: 252.568  Negative charged surface: 205.755  Volume: 215.25
  Hydrophobic surface: 288.027  Hydrophilic surface: 170.296
 
 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.