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TIMTEC-ZINC05224660

 MMsINC code: MMs03948049
Type: Ionized
Formula: C23H21N2O4S-
SMILES:   S(=O)(=O)(\N=C(/NC(Cc1ccccc1)C(=O)[O-])\c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C23H22N2O4S/c1-17-12-14-20(15-13-17)30(28,29)25-22(19-10-6-3-7-11-19)24-21(23(26)27)16-18-8-4-2-5-9-18/h2-15,21H,16H2,1H3,(H,24,25)(H,26,27)/p-1/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=90.3244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -6.23231  SlogP: 2.08129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206811  Sterimol/B1: 4.48937  Sterimol/B2: 5.17583  Sterimol/B3: 5.63135
  Sterimol/B4: 6.97882  Sterimol/L: 15.7416 
 
 Surface and Volume Properties
  Accessible surface: 651.402  Positive charged surface: 340.341  Negative charged surface: 311.061  Volume: 394.125
  Hydrophobic surface: 522.345  Hydrophilic surface: 129.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs03948048
TIMTEC-ZINC05224660