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ENAMINE-ZINC05126376

 MMsINC code: MMs01590058
Type: Neutral
Formula: C14H14N2O5S2
SMILES:   S(C)c1cc(NS(=O)(=O)c2cc([N+](=O)[O-])c(OC)cc2)ccc1
InChI:   InChI=1/C14H14N2O5S2/c1-21-14-7-6-12(9-13(14)16(17)18)23(19,20)15-10-4-3-5-11(8-10)22-2/h3-9,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.407 g/mol  logS: -4.90873  SlogP: 3.1261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18044  Sterimol/B1: 2.86274  Sterimol/B2: 3.39214  Sterimol/B3: 5.65542
  Sterimol/B4: 7.71798  Sterimol/L: 14.1514 
 
 Surface and Volume Properties
  Accessible surface: 548.174  Positive charged surface: 277.968  Negative charged surface: 270.206  Volume: 292.25
  Hydrophobic surface: 349.505  Hydrophilic surface: 198.669
 
 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.