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PUBCHEM-ZINC06130647

 MMsINC code: MMs03551397
Type: Neutral
Formula: C16H15NO3S
SMILES:   s1c(C)c(C)c(C(O)=O)c1NC(=O)\C=C/c1ccccc1
InChI:   InChI=1/C16H15NO3S/c1-10-11(2)21-15(14(10)16(19)20)17-13(18)9-8-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,17,18)(H,19,20)/b9-8-

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Potential Energy
Epot(MMFF94)=89.5582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.366 g/mol  logS: -4.26896  SlogP: 3.71504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452832  Sterimol/B1: 3.08422  Sterimol/B2: 3.28958  Sterimol/B3: 4.58244
  Sterimol/B4: 5.53961  Sterimol/L: 14.2428 
 
 Surface and Volume Properties
  Accessible surface: 533.652  Positive charged surface: 294.749  Negative charged surface: 238.902  Volume: 279.875
  Hydrophobic surface: 424.742  Hydrophilic surface: 108.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03551398
PUBCHEM-ZINC06130647