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ASINEX-ZINC04504222

 MMsINC code: MMs00345051
Type: Neutral
Formula: C15H22FN3O3S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCN(CC1)CC)C)c1ccc(F)cc1
InChI:   InChI=1/C15H22FN3O3S/c1-3-18-8-10-19(11-9-18)15(20)12-17(2)23(21,22)14-6-4-13(16)5-7-14/h4-7H,3,8-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.423 g/mol  logS: -2.03394  SlogP: 0.6103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893412  Sterimol/B1: 3.66809  Sterimol/B2: 3.9244  Sterimol/B3: 5.15291
  Sterimol/B4: 5.36007  Sterimol/L: 15.9597 
 
 Surface and Volume Properties
  Accessible surface: 559.451  Positive charged surface: 389.095  Negative charged surface: 170.355  Volume: 308.75
  Hydrophobic surface: 464.642  Hydrophilic surface: 94.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00345052
ASINEX-ZINC04504222