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ENAMINE-ZINC03227254

 MMsINC code: MMs01316934
Type: Neutral
Formula: C12H10N2O4S2
SMILES:   s1c(N)c(Sc2ccccc2[N+](=O)[O-])cc1C(OC)=O
InChI:   InChI=1/C12H10N2O4S2/c1-18-12(15)10-6-9(11(13)20-10)19-8-5-3-2-4-7(8)14(16)17/h2-6H,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.354 g/mol  logS: -5.24091  SlogP: 3.1763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114655  Sterimol/B1: 3.2729  Sterimol/B2: 3.67684  Sterimol/B3: 4.74343
  Sterimol/B4: 4.78572  Sterimol/L: 15.5402 
 
 Surface and Volume Properties
  Accessible surface: 500.551  Positive charged surface: 251.866  Negative charged surface: 248.686  Volume: 254.125
  Hydrophobic surface: 328.398  Hydrophilic surface: 172.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.