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IBS-ZINC02496411

 MMsINC code: MMs01869280
Type: Neutral
Formula: C12H12N2O4S3
SMILES:   s1c(Sc2ccccc2N)c([N+](=O)[O-])cc1S(=O)(=O)CC
InChI:   InChI=1/C12H12N2O4S3/c1-2-21(17,18)11-7-9(14(15)16)12(20-11)19-10-6-4-3-5-8(10)13/h3-7H,2,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.436 g/mol  logS: -5.48542  SlogP: 3.1833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137096  Sterimol/B1: 2.55482  Sterimol/B2: 3.95895  Sterimol/B3: 4.18904
  Sterimol/B4: 8.44914  Sterimol/L: 13.3947 
 
 Surface and Volume Properties
  Accessible surface: 529.697  Positive charged surface: 243.725  Negative charged surface: 285.972  Volume: 275.875
  Hydrophobic surface: 323.803  Hydrophilic surface: 205.894
 
 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.