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COMGENEX-ZINC06832712

 MMsINC code: MMs01212003
Type: Neutral
Formula: C17H22FN3O2S
SMILES:   S1C(C)C(=O)N(CC(=O)N2CCN(CC2)C)C1c1ccccc1F
InChI:   InChI=1/C17H22FN3O2S/c1-12-16(23)21(11-15(22)20-9-7-19(2)8-10-20)17(24-12)13-5-3-4-6-14(13)18/h3-6,12,17H,7-11H2,1-2H3/t12-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.446 g/mol  logS: -3.18197  SlogP: 1.6577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133702  Sterimol/B1: 2.10244  Sterimol/B2: 3.61495  Sterimol/B3: 4.59208
  Sterimol/B4: 8.50361  Sterimol/L: 15.4556 
 
 Surface and Volume Properties
  Accessible surface: 570.533  Positive charged surface: 403.358  Negative charged surface: 167.175  Volume: 323.75
  Hydrophobic surface: 466.149  Hydrophilic surface: 104.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01212004
COMGENEX-ZINC06832712