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KEYORGANICS-ZINC02383821

 MMsINC code: MMs02110075
Type: Neutral
Formula: C19H20N2O4S
SMILES:   S(=O)(=O)(NC(Cc1ccc(cc1)C#N)C(O)=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C19H20N2O4S/c1-12-8-13(2)18(14(3)9-12)26(24,25)21-17(19(22)23)10-15-4-6-16(11-20)7-5-15/h4-9,17,21H,10H2,1-3H3,(H,22,23)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=78.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -4.19386  SlogP: 2.45771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178714  Sterimol/B1: 3.35455  Sterimol/B2: 4.42108  Sterimol/B3: 5.61134
  Sterimol/B4: 5.76418  Sterimol/L: 16.8469 
 
 Surface and Volume Properties
  Accessible surface: 594.165  Positive charged surface: 329.605  Negative charged surface: 264.56  Volume: 339.5
  Hydrophobic surface: 400.508  Hydrophilic surface: 193.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02110076
KEYORGANICS-ZINC02383821