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COMGENEX-ZINC06688012

 MMsINC code: MMs01182705
Type: Neutral
Formula: C15H20FN3OS
SMILES:   S1CC(=O)N(CCN2CCNCC2)C1c1cc(F)ccc1
InChI:   InChI=1/C15H20FN3OS/c16-13-3-1-2-12(10-13)15-19(14(20)11-21-15)9-8-18-6-4-17-5-7-18/h1-3,10,15,17H,4-9,11H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.409 g/mol  logS: -2.55512  SlogP: 1.4004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171265  Sterimol/B1: 2.84609  Sterimol/B2: 2.99365  Sterimol/B3: 5.00685
  Sterimol/B4: 8.25242  Sterimol/L: 12.897 
 
 Surface and Volume Properties
  Accessible surface: 536.989  Positive charged surface: 365.721  Negative charged surface: 171.268  Volume: 287.75
  Hydrophobic surface: 428.731  Hydrophilic surface: 108.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01182706
COMGENEX-ZINC06688012