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PUBCHEM-ZINC06493542

 MMsINC code: MMs03766593
Type: Neutral
Formula: C15H16N2O3S
SMILES:   S(Cc1ccc(cc1)C(O)=O)C=1NC(=O)C(CC)=C(N=1)C
InChI:   InChI=1/C15H16N2O3S/c1-3-12-9(2)16-15(17-13(12)18)21-8-10-4-6-11(7-5-10)14(19)20/h4-7H,3,8H2,1-2H3,(H,19,20)(H,16,17,18)

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Potential Energy
Epot(MMFF94)=15.2941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.37 g/mol  logS: -4.29007  SlogP: 3.0542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521381  Sterimol/B1: 2.87268  Sterimol/B2: 4.14156  Sterimol/B3: 4.3375
  Sterimol/B4: 4.51531  Sterimol/L: 18.3911 
 
 Surface and Volume Properties
  Accessible surface: 546.244  Positive charged surface: 320.486  Negative charged surface: 225.757  Volume: 279.25
  Hydrophobic surface: 311.611  Hydrophilic surface: 234.633
 
 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


MMs03766594
PUBCHEM-ZINC06493542