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IFLAB-ZINC04357591

 MMsINC code: MMs02046839
Type: Neutral
Formula: C19H29N3O5S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCCCC)c1cc(ccc1C)C
InChI:   InChI=1/C19H29N3O5S/c1-4-5-9-20-18(23)19(24)21-13-17-22(10-6-11-27-17)28(25,26)16-12-14(2)7-8-15(16)3/h7-8,12,17H,4-6,9-11,13H2,1-3H3,(H,20,23)(H,21,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=102.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.523 g/mol  logS: -3.69615  SlogP: 1.07304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105298  Sterimol/B1: 4.28558  Sterimol/B2: 4.7241  Sterimol/B3: 5.3188
  Sterimol/B4: 7.70767  Sterimol/L: 17.9056 
 
 Surface and Volume Properties
  Accessible surface: 682.919  Positive charged surface: 472.57  Negative charged surface: 210.349  Volume: 383.125
  Hydrophobic surface: 542.951  Hydrophilic surface: 139.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.