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COMGENEX-ZINC06727720

 MMsINC code: MMs01195920
Type: Neutral
Formula: C16H20F3N3OS
SMILES:   S1CC(=O)N(CCN2CCNCC2)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/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.416 g/mol  logS: -3.31669  SlogP: 2.5916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156377  Sterimol/B1: 2.47694  Sterimol/B2: 5.14669  Sterimol/B3: 5.38846
  Sterimol/B4: 6.88465  Sterimol/L: 14.1632 
 
 Surface and Volume Properties
  Accessible surface: 571.824  Positive charged surface: 347.483  Negative charged surface: 224.341  Volume: 312.25
  Hydrophobic surface: 365.734  Hydrophilic surface: 206.09
 
 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


MMs01195921
COMGENEX-ZINC06727720