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IBS-ZINC06760532

 MMsINC code: MMs01971105
Type: Neutral
Formula: C18H25FN2O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(CC(C)C)C(O)=O)c1ccc(F)cc1
InChI:   InChI=1/C18H25FN2O5S/c1-12(2)11-16(18(23)24)20-17(22)13-7-9-21(10-8-13)27(25,26)15-5-3-14(19)4-6-15/h3-6,12-13,16H,7-11H2,1-2H3,(H,20,22)(H,23,24)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=43.3146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.471 g/mol  logS: -3.63011  SlogP: 1.8419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100184  Sterimol/B1: 2.93019  Sterimol/B2: 3.93812  Sterimol/B3: 4.72929
  Sterimol/B4: 6.61569  Sterimol/L: 15.9185 
 
 Surface and Volume Properties
  Accessible surface: 631.174  Positive charged surface: 379.594  Negative charged surface: 251.58  Volume: 355
  Hydrophobic surface: 423.899  Hydrophilic surface: 207.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01971106
IBS-ZINC06760532