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PUBCHEM-ZINC05851634

 MMsINC code: MMs03417090
Type: Neutral
Formula: C13H22FN3O2S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)NCCCF
InChI:   InChI=1/C13H22FN3O2S/c14-6-3-7-15-11(18)5-2-1-4-10-12-9(8-20-10)16-13(19)17-12/h9-10,12H,1-8H2,(H,15,18)(H2,16,17,19)/t9-,10-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=21.6921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.402 g/mol  logS: -2.07915  SlogP: 1.188  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0305537  Sterimol/B1: 2.41833  Sterimol/B2: 2.48624  Sterimol/B3: 4.23496
  Sterimol/B4: 6.18188  Sterimol/L: 18.6478 
 
 Surface and Volume Properties
  Accessible surface: 561.138  Positive charged surface: 407.837  Negative charged surface: 153.301  Volume: 280.625
  Hydrophobic surface: 338.013  Hydrophilic surface: 223.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.