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COMGENEX-ZINC06727599

 MMsINC code: MMs01195739
Type: Neutral
Formula: C15H19FN2OS
SMILES:   S1CC(=O)N(CC2CCNCC2)C1c1ccccc1F
InChI:   InChI=1/C15H19FN2OS/c16-13-4-2-1-3-12(13)15-18(14(19)10-20-15)9-11-5-7-17-8-6-11/h1-4,11,15,17H,5-10H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.394 g/mol  logS: -3.1371  SlogP: 2.4948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24322  Sterimol/B1: 2.53433  Sterimol/B2: 3.29071  Sterimol/B3: 5.38518
  Sterimol/B4: 7.12037  Sterimol/L: 11.8992 
 
 Surface and Volume Properties
  Accessible surface: 497.973  Positive charged surface: 327.387  Negative charged surface: 170.586  Volume: 276.375
  Hydrophobic surface: 393.859  Hydrophilic surface: 104.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01195740
COMGENEX-ZINC06727599