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PUBCHEM-ZINC05641039

 MMsINC code: MMs03332368
Type: Neutral
Formula: C15H15NO3S
SMILES:   S(C)c1ccc(cc1)C(O)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H15NO3S/c1-20-14-8-4-12(5-9-14)15(17)10-11-2-6-13(7-3-11)16(18)19/h2-9,15,17H,10H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=79.9641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.355 g/mol  logS: -4.7969  SlogP: 3.68827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022336  Sterimol/B1: 2.42565  Sterimol/B2: 3.0022  Sterimol/B3: 3.57418
  Sterimol/B4: 5.05783  Sterimol/L: 17.9605 
 
 Surface and Volume Properties
  Accessible surface: 514.161  Positive charged surface: 233.215  Negative charged surface: 280.946  Volume: 266.375
  Hydrophobic surface: 357.884  Hydrophilic surface: 156.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.