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COMGENEX-ZINC06727719

 MMsINC code: MMs01195919
Type: Ionized
Formula: C16H21F3N3OS+
SMILES:   S1CC(=O)N(CCN2CC[NH2+]CC2)C1c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C16H20F3N3OS/c17-16(18,19)13-3-1-12(2-4-13)15-22(14(23)11-24-15)10-9-21-7-5-20-6-8-21/h1-4,15,20H,5-11H2/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.424 g/mol  logS: -3.2923  SlogP: 1.5654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117008  Sterimol/B1: 2.50569  Sterimol/B2: 4.70976  Sterimol/B3: 5.34528
  Sterimol/B4: 6.85965  Sterimol/L: 15.1699 
 
 Surface and Volume Properties
  Accessible surface: 588.585  Positive charged surface: 363.304  Negative charged surface: 225.281  Volume: 318
  Hydrophobic surface: 349.819  Hydrophilic surface: 238.766
 
 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:


MMs01195918
COMGENEX-ZINC06727719