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PUBCHEM-ZINC06293759

 MMsINC code: MMs03661328
Type: Neutral
Formula: C17H25N3O3S
SMILES:   S(CC(NC(=O)C)C(=O)N1CCN(CC1)C)c1ccc(OC)cc1
InChI:   InChI=1/C17H25N3O3S/c1-13(21)18-16(17(22)20-10-8-19(2)9-11-20)12-24-15-6-4-14(23-3)5-7-15/h4-7,16H,8-12H2,1-3H3,(H,18,21)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.471 g/mol  logS: -2.7499  SlogP: 1.066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125896  Sterimol/B1: 1.97256  Sterimol/B2: 2.60777  Sterimol/B3: 5.02665
  Sterimol/B4: 11.1504  Sterimol/L: 14.6898 
 
 Surface and Volume Properties
  Accessible surface: 615.178  Positive charged surface: 461.192  Negative charged surface: 153.985  Volume: 335.625
  Hydrophobic surface: 514.457  Hydrophilic surface: 100.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03661329
PUBCHEM-ZINC06293759