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ASINEX-ZINC04937662

 MMsINC code: MMs00406007
Type: Neutral
Formula: C15H22FN3O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCCN1CCOCC1)C)c1ccc(F)cc1
InChI:   InChI=1/C15H22FN3O4S/c1-18(24(21,22)14-4-2-13(16)3-5-14)12-15(20)17-6-7-19-8-10-23-11-9-19/h2-5H,6-12H2,1H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.422 g/mol  logS: -1.95536  SlogP: -0.1054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506157  Sterimol/B1: 2.19784  Sterimol/B2: 2.7434  Sterimol/B3: 5.00849
  Sterimol/B4: 7.27599  Sterimol/L: 18.9649 
 
 Surface and Volume Properties
  Accessible surface: 607.182  Positive charged surface: 424.85  Negative charged surface: 182.332  Volume: 320
  Hydrophobic surface: 496.813  Hydrophilic surface: 110.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00406008
ASINEX-ZINC04937662