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COMGENEX-ZINC06688013

 MMsINC code: MMs01182707
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3457 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: 0.130016  Sterimol/B1: 2.76402  Sterimol/B2: 2.87859  Sterimol/B3: 4.90582
  Sterimol/B4: 8.42539  Sterimol/L: 13.0129 
 
 Surface and Volume Properties
  Accessible surface: 526.95  Positive charged surface: 364.645  Negative charged surface: 162.304  Volume: 289.625
  Hydrophobic surface: 420.103  Hydrophilic surface: 106.847
 
 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


MMs01182708
COMGENEX-ZINC06688013