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CHEMDIV-ZINC04959265

 MMsINC code: MMs00973754
Type: Neutral
Formula: C20H24FN3O3S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)C(=O)NCc1ccc(F)cc1)C
InChI:   InChI=1/C20H24FN3O3S/c1-14(18(17-3-2-12-28-17)24-8-10-27-11-9-24)23-20(26)19(25)22-13-15-4-6-16(21)7-5-15/h2-7,12,14,18H,8-11,13H2,1H3,(H,22,25)(H,23,26)/t14-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=108.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.494 g/mol  logS: -4.08971  SlogP: 2.4435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559112  Sterimol/B1: 2.01421  Sterimol/B2: 5.00507  Sterimol/B3: 5.52946
  Sterimol/B4: 6.65925  Sterimol/L: 19.4052 
 
 Surface and Volume Properties
  Accessible surface: 667.775  Positive charged surface: 413.257  Negative charged surface: 254.517  Volume: 372
  Hydrophobic surface: 547.939  Hydrophilic surface: 119.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00973755
CHEMDIV-ZINC04959265