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ENAMINE-ZINC05210507

 MMsINC code: MMs01597080
Type: Neutral
Formula: C17H17N3O3S
SMILES:   S(C(C(=O)NCc1occc1)C)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C17H17N3O3S/c1-11-5-7-13(8-6-11)16-19-20-17(23-16)24-12(2)15(21)18-10-14-4-3-9-22-14/h3-9,12H,10H2,1-2H3,(H,18,21)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -7.46822  SlogP: 3.70142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305622  Sterimol/B1: 3.37772  Sterimol/B2: 3.50015  Sterimol/B3: 4.383
  Sterimol/B4: 4.64093  Sterimol/L: 20.9456 
 
 Surface and Volume Properties
  Accessible surface: 622.851  Positive charged surface: 324.181  Negative charged surface: 298.67  Volume: 318
  Hydrophobic surface: 448.993  Hydrophilic surface: 173.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.