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ENAMINE-ZINC05795179

 MMsINC code: MMs01639622
Type: Neutral
Formula: C17H23N3O3S
SMILES:   S(CC(=O)NCCOC)c1oc(nn1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C17H23N3O3S/c1-17(2,3)13-7-5-12(6-8-13)15-19-20-16(23-15)24-11-14(21)18-9-10-22-4/h5-8H,9-11H2,1-4H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.455 g/mol  logS: -7.30984  SlogP: 2.8888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156632  Sterimol/B1: 2.26604  Sterimol/B2: 3.35382  Sterimol/B3: 4.84771
  Sterimol/B4: 4.90139  Sterimol/L: 21.9845 
 
 Surface and Volume Properties
  Accessible surface: 656.907  Positive charged surface: 439.508  Negative charged surface: 217.399  Volume: 336.625
  Hydrophobic surface: 444.941  Hydrophilic surface: 211.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.