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ENAMINE-ZINC06881480

 MMsINC code: MMs01709819
Type: Neutral
Formula: C17H27N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)NCCOC)c1cc(C)c(cc1)C
InChI:   InChI=1/C17H27N3O4S/c1-14-4-5-16(12-15(14)2)25(22,23)20-9-7-19(8-10-20)13-17(21)18-6-11-24-3/h4-5,12H,6-11,13H2,1-3H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.486 g/mol  logS: -2.60822  SlogP: 0.37234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462957  Sterimol/B1: 2.64246  Sterimol/B2: 2.72186  Sterimol/B3: 5.64415
  Sterimol/B4: 5.88816  Sterimol/L: 20.7774 
 
 Surface and Volume Properties
  Accessible surface: 654.356  Positive charged surface: 482.986  Negative charged surface: 171.37  Volume: 348
  Hydrophobic surface: 551.238  Hydrophilic surface: 103.118
 
 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


MMs01709820
ENAMINE-ZINC06881480