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PUBCHEM-ZINC06225211

 MMsINC code: MMs03620229
Type: Neutral
Formula: C16H16N2O3S
SMILES:   S1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N=C1NC1CCCC1
InChI:   InChI=1/C16H16N2O3S/c19-14-13(9-10-5-7-11(8-6-10)15(20)21)22-16(18-14)17-12-3-1-2-4-12/h5-9,12H,1-4H2,(H,20,21)(H,17,18,19)/b13-9+

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Potential Energy
Epot(MMFF94)=55.8256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.381 g/mol  logS: -4.11075  SlogP: 2.8873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427278  Sterimol/B1: 2.32102  Sterimol/B2: 4.15972  Sterimol/B3: 4.58904
  Sterimol/B4: 4.67884  Sterimol/L: 18.247 
 
 Surface and Volume Properties
  Accessible surface: 555.62  Positive charged surface: 334.702  Negative charged surface: 220.918  Volume: 286.5
  Hydrophobic surface: 352.35  Hydrophilic surface: 203.27
 
 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


MMs03620230
PUBCHEM-ZINC06225211