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ASINEX-ZINC03876421

 MMsINC code: MMs00290959
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1C)Cc1ccccc1
InChI:   InChI=1/C14H14N2O4S/c1-11-9-13(16(17)18)7-8-14(11)15-21(19,20)10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -3.94146  SlogP: 3.11152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707346  Sterimol/B1: 2.00544  Sterimol/B2: 2.74423  Sterimol/B3: 4.41146
  Sterimol/B4: 7.64444  Sterimol/L: 15.2538 
 
 Surface and Volume Properties
  Accessible surface: 504.58  Positive charged surface: 233.46  Negative charged surface: 271.119  Volume: 267.5
  Hydrophobic surface: 355.178  Hydrophilic surface: 149.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.