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ASINEX-ZINC00037685

 MMsINC code: MMs00061934
Type: Ionized
Formula: C17H14NO3S-
SMILES:   S1CC(=O)N(Cc2ccccc2)C1c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C17H15NO3S/c19-15-11-22-16(13-6-8-14(9-7-13)17(20)21)18(15)10-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,20,21)/p-1/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=43.4554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -4.44422  SlogP: 2.1862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951799  Sterimol/B1: 3.17422  Sterimol/B2: 3.75331  Sterimol/B3: 4.14042
  Sterimol/B4: 7.36056  Sterimol/L: 15.1088 
 
 Surface and Volume Properties
  Accessible surface: 524.284  Positive charged surface: 250.461  Negative charged surface: 273.823  Volume: 288.375
  Hydrophobic surface: 353.841  Hydrophilic surface: 170.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00061933
ASINEX-ZINC00037685