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COMGENEX-ZINC06777720

 MMsINC code: MMs01210069
Type: Neutral
Formula: C16H21F2N3O2S
SMILES:   S1CC(=O)N(C(C(=O)NCCN(C)C)C)C1c1ccc(F)cc1F
InChI:   InChI=1/C16H21F2N3O2S/c1-10(15(23)19-6-7-20(2)3)21-14(22)9-24-16(21)12-5-4-11(17)8-13(12)18/h4-5,8,10,16H,6-7,9H2,1-3H3,(H,19,23)/t10-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.425 g/mol  logS: -3.4341  SlogP: 1.7006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859673  Sterimol/B1: 2.14438  Sterimol/B2: 3.73404  Sterimol/B3: 6.01046
  Sterimol/B4: 6.05647  Sterimol/L: 17.2797 
 
 Surface and Volume Properties
  Accessible surface: 584.768  Positive charged surface: 377.511  Negative charged surface: 207.257  Volume: 320.125
  Hydrophobic surface: 464.012  Hydrophilic surface: 120.756
 
 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


MMs01210070
COMGENEX-ZINC06777720