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ENAMINE-ZINC05210712

 MMsINC code: MMs01597239
Type: Neutral
Formula: C17H22N4O4S
SMILES:   S(CC(=O)NC(=O)NCCCOCC)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C17H22N4O4S/c1-3-24-10-4-9-18-16(23)19-14(22)11-26-17-21-20-15(25-17)13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H2,18,19,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.453 g/mol  logS: -6.52169  SlogP: 2.38952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00407529  Sterimol/B1: 2.37624  Sterimol/B2: 2.511  Sterimol/B3: 2.61648
  Sterimol/B4: 5.22629  Sterimol/L: 26.9266 
 
 Surface and Volume Properties
  Accessible surface: 712.099  Positive charged surface: 460.126  Negative charged surface: 251.973  Volume: 351.125
  Hydrophobic surface: 472.379  Hydrophilic surface: 239.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.