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ENAMINE-ZINC06938657

 MMsINC code: MMs01714249
Type: Neutral
Formula: C16H25N3O4S
SMILES:   S(=O)(=O)(NCCC(=O)N1CCCN(CC1)C)c1ccc(OC)cc1
InChI:   InChI=1/C16H25N3O4S/c1-18-10-3-11-19(13-12-18)16(20)8-9-17-24(21,22)15-6-4-14(23-2)5-7-15/h4-7,17H,3,8-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.459 g/mol  logS: -1.47024  SlogP: 0.5277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515112  Sterimol/B1: 3.27518  Sterimol/B2: 4.43995  Sterimol/B3: 4.54404
  Sterimol/B4: 5.60203  Sterimol/L: 18.046 
 
 Surface and Volume Properties
  Accessible surface: 611.332  Positive charged surface: 449.951  Negative charged surface: 161.381  Volume: 331.625
  Hydrophobic surface: 487.256  Hydrophilic surface: 124.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01714250
ENAMINE-ZINC06938657