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COMGENEX-ZINC06832861

 MMsINC code: MMs01212161
Type: Neutral
Formula: C17H22FN3O2S
SMILES:   S1CC(=O)N(C(C(=O)N2CCN(CC2)C)C)C1c1ccc(F)cc1
InChI:   InChI=1/C17H22FN3O2S/c1-12(16(23)20-9-7-19(2)8-10-20)21-15(22)11-24-17(21)13-3-5-14(18)6-4-13/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)=94.5217 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: 0.102819  Sterimol/B1: 2.47817  Sterimol/B2: 4.50028  Sterimol/B3: 5.34972
  Sterimol/B4: 5.86683  Sterimol/L: 15.4194 
 
 Surface and Volume Properties
  Accessible surface: 561.002  Positive charged surface: 378.414  Negative charged surface: 182.588  Volume: 324
  Hydrophobic surface: 457.416  Hydrophilic surface: 103.586
 
 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


MMs01212162
COMGENEX-ZINC06832861