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PUBCHEM-ZINC06816683

 MMsINC code: MMs03867097
Type: Neutral
Formula: C18H20FN3O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1cc(F)ccc1)CC1OCCC1)C
InChI:   InChI=1/C18H20FN3O3S/c1-12-11-26-18(20-12)21-16(23)10-22(9-15-6-3-7-25-15)17(24)13-4-2-5-14(19)8-13/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3,(H,20,21,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=103.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.44 g/mol  logS: -4.19621  SlogP: 2.85052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057723  Sterimol/B1: 2.61843  Sterimol/B2: 3.23099  Sterimol/B3: 4.31337
  Sterimol/B4: 9.28435  Sterimol/L: 16.6668 
 
 Surface and Volume Properties
  Accessible surface: 631.171  Positive charged surface: 387.216  Negative charged surface: 243.955  Volume: 337.5
  Hydrophobic surface: 540.555  Hydrophilic surface: 90.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.