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ANALYTICONDISCOVERY-ZINC04236377

 MMsINC code: MMs00032193
Type: Neutral
Formula: C24H26FN3O5S
SMILES:   s1cccc1CN1C2C(N(CC2)C(=O)CC(CC(O)=O)(C)C)C(=O)N(c2cc(F)ccc2)
C1=O
InChI:   InChI=1/C24H26FN3O5S/c1-24(2,13-20(30)31)12-19(29)26-9-8-18-21(26)22(32)28(16-6-3-5-15(25)11-16)23(33)27(18)14-17-7-4-10-34-17/h3-7,10-11,18,21H,8-9,12-14H2,1-2H3,(H,30,31)/t18-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=121.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.552 g/mol  logS: -5.03099  SlogP: 3.9829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932354  Sterimol/B1: 2.41091  Sterimol/B2: 5.67359  Sterimol/B3: 5.71005
  Sterimol/B4: 8.0527  Sterimol/L: 18.4938 
 
 Surface and Volume Properties
  Accessible surface: 719.059  Positive charged surface: 417.97  Negative charged surface: 301.089  Volume: 430.625
  Hydrophobic surface: 549.14  Hydrophilic surface: 169.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00032194
ANALYTICONDISCOVERY-ZINC04236377