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PUBCHEM-ZINC06522671

 MMsINC code: MMs03780949
Type: Neutral
Formula: C17H20N2O4S
SMILES:   S(C1CC(OC1CO)N1C=C(C)C(=O)NC1=O)c1ccc(cc1)C
InChI:   InChI=1/C17H20N2O4S/c1-10-3-5-12(6-4-10)24-14-7-15(23-13(14)9-20)19-8-11(2)16(21)18-17(19)22/h3-6,8,13-15,20H,7,9H2,1-2H3,(H,18,21,22)/t13-,14+,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.423 g/mol  logS: -3.78511  SlogP: 2.01862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114017  Sterimol/B1: 2.44734  Sterimol/B2: 3.4678  Sterimol/B3: 4.40285
  Sterimol/B4: 9.61542  Sterimol/L: 15.8424 
 
 Surface and Volume Properties
  Accessible surface: 591.801  Positive charged surface: 357.383  Negative charged surface: 234.418  Volume: 316
  Hydrophobic surface: 399.29  Hydrophilic surface: 192.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.