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COMGENEX-ZINC06835526

 MMsINC code: MMs01214328
Type: Neutral
Formula: C16H22FN3O2S
SMILES:   S1C(C)C(=O)N(CC(=O)NCCN(C)C)C1c1ccccc1F
InChI:   InChI=1/C16H22FN3O2S/c1-11-15(22)20(10-14(21)18-8-9-19(2)3)16(23-11)12-6-4-5-7-13(12)17/h4-7,11,16H,8-10H2,1-3H3,(H,18,21)/t11-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7742 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: 0.0896964  Sterimol/B1: 2.25473  Sterimol/B2: 3.1681  Sterimol/B3: 4.74517
  Sterimol/B4: 8.33292  Sterimol/L: 16.2518 
 
 Surface and Volume Properties
  Accessible surface: 585.588  Positive charged surface: 416.13  Negative charged surface: 169.457  Volume: 317.375
  Hydrophobic surface: 462.448  Hydrophilic surface: 123.14
 
 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


MMs01214329
COMGENEX-ZINC06835526