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ENAMINE-ZINC03279827

 MMsINC code: MMs01347313
Type: Neutral
Formula: C18H17N3O5S
SMILES:   S\1\C(=C\c2cc3OCOc3cc2)\C(=O)N(CCCOC)/C/1=C(\C(=O)N)/C#N
InChI:   InChI=1/C18H17N3O5S/c1-24-6-2-5-21-17(23)15(27-18(21)12(9-19)16(20)22)8-11-3-4-13-14(7-11)26-10-25-13/h3-4,7-8H,2,5-6,10H2,1H3,(H2,20,22)/b15-8-,18-12-

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Potential Energy
Epot(MMFF94)=108.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.416 g/mol  logS: -4.13376  SlogP: 1.58858  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0275259  Sterimol/B1: 2.42473  Sterimol/B2: 3.70609  Sterimol/B3: 3.95368
  Sterimol/B4: 7.66974  Sterimol/L: 18.1347 
 
 Surface and Volume Properties
  Accessible surface: 617.773  Positive charged surface: 411.421  Negative charged surface: 206.352  Volume: 335.125
  Hydrophobic surface: 365.657  Hydrophilic surface: 252.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.