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COMGENEX-ZINC06835433

 MMsINC code: MMs01214253
Type: Neutral
Formula: C16H22FN3O2S
SMILES:   S1CC(=O)N(C(C(=O)NCCN(C)C)C)C1c1ccccc1F
InChI:   InChI=1/C16H22FN3O2S/c1-11(15(22)18-8-9-19(2)3)20-14(21)10-23-16(20)12-6-4-5-7-13(12)17/h4-7,11,16H,8-10H2,1-3H3,(H,18,22)/t11-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.435 g/mol  logS: -3.13912  SlogP: 1.5615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860949  Sterimol/B1: 2.13625  Sterimol/B2: 3.6952  Sterimol/B3: 6.00098
  Sterimol/B4: 6.03767  Sterimol/L: 17.0679 
 
 Surface and Volume Properties
  Accessible surface: 584.954  Positive charged surface: 393.034  Negative charged surface: 191.921  Volume: 318.5
  Hydrophobic surface: 466.493  Hydrophilic surface: 118.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01214254
COMGENEX-ZINC06835433