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PUBCHEM-ZINC06860193

 MMsINC code: MMs03879129
Type: Ionized
Formula: C22H21N2O3S-
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C2CCCCC2C(=O)[O-])cc1)C
InChI:   InChI=1/C22H22N2O3S/c1-13-6-11-18-19(12-13)28-21(24-18)14-7-9-15(10-8-14)23-20(25)16-4-2-3-5-17(16)22(26)27/h6-12,16-17H,2-5H2,1H3,(H,23,25)(H,26,27)/p-1/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=40.1654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -6.78373  SlogP: 3.76652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146118  Sterimol/B1: 3.03378  Sterimol/B2: 3.20516  Sterimol/B3: 3.49259
  Sterimol/B4: 5.27935  Sterimol/L: 21.7936 
 
 Surface and Volume Properties
  Accessible surface: 656.593  Positive charged surface: 380.533  Negative charged surface: 276.059  Volume: 367.25
  Hydrophobic surface: 540.875  Hydrophilic surface: 115.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03879128
PUBCHEM-ZINC06860193