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IFLAB-ZINC03893282

 MMsINC code: MMs02006474
Type: Neutral
Formula: C12H14N2O6S
SMILES:   S1(=O)(=O)CC(NC(=O)COc2ccccc2[N+](=O)[O-])CC1
InChI:   InChI=1/C12H14N2O6S/c15-12(13-9-5-6-21(18,19)8-9)7-20-11-4-2-1-3-10(11)14(16)17/h1-4,9H,5-8H2,(H,13,15)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.318 g/mol  logS: -2.85984  SlogP: 0.2769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395309  Sterimol/B1: 3.42768  Sterimol/B2: 3.55719  Sterimol/B3: 3.61254
  Sterimol/B4: 5.84083  Sterimol/L: 15.8879 
 
 Surface and Volume Properties
  Accessible surface: 523.156  Positive charged surface: 266.176  Negative charged surface: 256.98  Volume: 255
  Hydrophobic surface: 326.952  Hydrophilic surface: 196.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.