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COMGENEX-ZINC06774813

 MMsINC code: MMs01206918
Type: Neutral
Formula: C16H22FN3OS
SMILES:   S1C(C)C(=O)N(CCN2CCNCC2)C1c1ccc(F)cc1
InChI:   InChI=1/C16H22FN3OS/c1-12-15(21)20(11-10-19-8-6-18-7-9-19)16(22-12)13-2-4-14(17)5-3-13/h2-5,12,16,18H,6-11H2,1H3/t12-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -2.88233  SlogP: 1.7889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172855  Sterimol/B1: 2.15865  Sterimol/B2: 3.76502  Sterimol/B3: 4.06653
  Sterimol/B4: 9.08035  Sterimol/L: 14.3449 
 
 Surface and Volume Properties
  Accessible surface: 546.949  Positive charged surface: 377.514  Negative charged surface: 169.435  Volume: 304.625
  Hydrophobic surface: 427.579  Hydrophilic surface: 119.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01206919
COMGENEX-ZINC06774813