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IBS-ZINC06662649

 MMsINC code: MMs01963032
Type: Neutral
Formula: C17H24N2O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C(C)C)C(O)=O)c1ccccc1
InChI:   InChI=1/C17H24N2O5S/c1-12(2)15(17(21)22)18-16(20)13-8-10-19(11-9-13)25(23,24)14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,18,20)(H,21,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=49.5747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.454 g/mol  logS: -2.50646  SlogP: 1.3127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966569  Sterimol/B1: 3.78122  Sterimol/B2: 3.83333  Sterimol/B3: 4.41985
  Sterimol/B4: 5.77527  Sterimol/L: 15.3205 
 
 Surface and Volume Properties
  Accessible surface: 596.303  Positive charged surface: 371.137  Negative charged surface: 225.166  Volume: 335.875
  Hydrophobic surface: 398.285  Hydrophilic surface: 198.018
 
 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


MMs01963033
IBS-ZINC06662649