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NCID-ZINC05048902

 MMsINC code: MMs02432910
Type: Neutral
Formula: C13H10N2O5S
SMILES:   S(=O)(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C13H10N2O5S/c16-14(17)11-6-7-13(12(8-11)15(18)19)21(20)9-10-4-2-1-3-5-10/h1-8H,9H2/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.298 g/mol  logS: -5.02341  SlogP: 3.0772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251744  Sterimol/B1: 2.66307  Sterimol/B2: 3.34733  Sterimol/B3: 3.81807
  Sterimol/B4: 5.1649  Sterimol/L: 15.8334 
 
 Surface and Volume Properties
  Accessible surface: 485.528  Positive charged surface: 198.138  Negative charged surface: 287.39  Volume: 249.125
  Hydrophobic surface: 312.216  Hydrophilic surface: 173.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.