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PUBCHEM-ZINC06225211

 MMsINC code: MMs03620230
Type: Ionized
Formula: C16H15N2O3S-
SMILES:   S1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N=C1NC1CCCC1
InChI:   InChI=1/C16H16N2O3S/c19-14-13(9-10-5-7-11(8-6-10)15(20)21)22-16(18-14)17-12-3-1-2-4-12/h5-9,12H,1-4H2,(H,20,21)(H,17,18,19)/p-1/b13-9+

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Potential Energy
Epot(MMFF94)=31.2654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -4.3712  SlogP: 1.5526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402701  Sterimol/B1: 2.85061  Sterimol/B2: 2.92237  Sterimol/B3: 3.99524
  Sterimol/B4: 4.79694  Sterimol/L: 18.5373 
 
 Surface and Volume Properties
  Accessible surface: 546.722  Positive charged surface: 300.491  Negative charged surface: 246.231  Volume: 288.375
  Hydrophobic surface: 349.856  Hydrophilic surface: 196.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03620229
PUBCHEM-ZINC06225211