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COMGENEX-ZINC06688012

 MMsINC code: MMs01182706
Type: Ionized
Formula: C15H21FN3OS+
SMILES:   S1CC(=O)N(CCN2CC[NH2+]CC2)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/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.417 g/mol  logS: -2.53073  SlogP: 0.3742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135756  Sterimol/B1: 2.37454  Sterimol/B2: 3.00403  Sterimol/B3: 4.99954
  Sterimol/B4: 8.15002  Sterimol/L: 13.9147 
 
 Surface and Volume Properties
  Accessible surface: 547.788  Positive charged surface: 384.252  Negative charged surface: 163.536  Volume: 294.75
  Hydrophobic surface: 411.562  Hydrophilic surface: 136.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01182705
COMGENEX-ZINC06688012