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COMGENEX-ZINC06834606

 MMsINC code: MMs01213648
Type: Neutral
Formula: C18H26FN3O2S
SMILES:   S1CC(N(C(=O)c2ccc(F)cc2)C1C(C)C)C(=O)NCCN(C)C
InChI:   InChI=1/C18H26FN3O2S/c1-12(2)18-22(17(24)13-5-7-14(19)8-6-13)15(11-25-18)16(23)20-9-10-21(3)4/h5-8,12,15,18H,9-11H2,1-4H3,(H,20,23)/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.489 g/mol  logS: -3.54266  SlogP: 2.0432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068965  Sterimol/B1: 2.37209  Sterimol/B2: 3.60484  Sterimol/B3: 5.30494
  Sterimol/B4: 7.10209  Sterimol/L: 16.6797 
 
 Surface and Volume Properties
  Accessible surface: 607.341  Positive charged surface: 426.384  Negative charged surface: 180.958  Volume: 348.25
  Hydrophobic surface: 491.122  Hydrophilic surface: 116.219
 
 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


MMs01213649
COMGENEX-ZINC06834606