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COMGENEX-ZINC06872146

 MMsINC code: MMs01219159
Type: Neutral
Formula: C17H24N2O3S
SMILES:   S1CC(=O)N(C(C(=O)NCC(C)C)C)C1c1ccc(OC)cc1
InChI:   InChI=1/C17H24N2O3S/c1-11(2)9-18-16(21)12(3)19-15(20)10-23-17(19)13-5-7-14(22-4)8-6-13/h5-8,11-12,17H,9-10H2,1-4H3,(H,18,21)/t12-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.456 g/mol  logS: -3.72738  SlogP: 2.5254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171928  Sterimol/B1: 3.08807  Sterimol/B2: 4.85722  Sterimol/B3: 5.39549
  Sterimol/B4: 6.93256  Sterimol/L: 13.4374 
 
 Surface and Volume Properties
  Accessible surface: 586.532  Positive charged surface: 403.078  Negative charged surface: 183.454  Volume: 327.375
  Hydrophobic surface: 437.591  Hydrophilic surface: 148.941
 
 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: no related molecules available.