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PUBCHEM-ZINC05617869

 MMsINC code: MMs03325821
Type: Neutral
Formula: C15H14N2O2S
SMILES:   s1cccc1-c1[n+]([O-])c(C)c(n1O)-c1ccc(cc1)C
InChI:   InChI=1/C15H14N2O2S/c1-10-5-7-12(8-6-10)14-11(2)16(18)15(17(14)19)13-4-3-9-20-13/h3-9,19H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.355 g/mol  logS: -5.42755  SlogP: 3.37114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378228  Sterimol/B1: 2.83201  Sterimol/B2: 2.98836  Sterimol/B3: 3.40758
  Sterimol/B4: 5.94011  Sterimol/L: 15.9237 
 
 Surface and Volume Properties
  Accessible surface: 508.447  Positive charged surface: 244.216  Negative charged surface: 264.231  Volume: 266.875
  Hydrophobic surface: 422.454  Hydrophilic surface: 85.993
 
 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.