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IBS-ZINC06645516

 MMsINC code: MMs01958961
Type: Neutral
Formula: C15H19FN2O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC(C(O)=O)C)c1ccc(F)cc1
InChI:   InChI=1/C15H19FN2O5S/c1-10(15(20)21)17-14(19)11-3-2-8-18(9-11)24(22,23)13-6-4-12(16)5-7-13/h4-7,10-11H,2-3,8-9H2,1H3,(H,17,19)(H,20,21)/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=32.0989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.39 g/mol  logS: -2.3979  SlogP: 0.8157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140302  Sterimol/B1: 3.45414  Sterimol/B2: 3.96031  Sterimol/B3: 4.42172
  Sterimol/B4: 6.86115  Sterimol/L: 15.0435 
 
 Surface and Volume Properties
  Accessible surface: 561.475  Positive charged surface: 320.251  Negative charged surface: 241.224  Volume: 303.375
  Hydrophobic surface: 363.079  Hydrophilic surface: 198.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01958962
IBS-ZINC06645516