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OTAVA-ZINC04671284

 MMsINC code: MMs02585132
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(O)=O)c1cc(ccc1C)C
InChI:   InChI=1/C16H17NO4S/c1-11-3-4-12(2)15(9-11)22(20,21)17-10-13-5-7-14(8-6-13)16(18)19/h3-9,17H,10H2,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=33.4175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -3.59455  SlogP: 2.74654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938172  Sterimol/B1: 2.43182  Sterimol/B2: 2.49164  Sterimol/B3: 6.08611
  Sterimol/B4: 6.54183  Sterimol/L: 16.9978 
 
 Surface and Volume Properties
  Accessible surface: 544.868  Positive charged surface: 290.256  Negative charged surface: 254.612  Volume: 289
  Hydrophobic surface: 374.735  Hydrophilic surface: 170.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02585133
OTAVA-ZINC04671284