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ENAMINE-ZINC03301177

 MMsINC code: MMs01358687
Type: Neutral
Formula: C17H21N3O4S
SMILES:   S=C1NC(C(C(=O)N2CCOCC2)C(N1)=C)c1cc(OC)c(O)cc1
InChI:   InChI=1/C17H21N3O4S/c1-10-14(16(22)20-5-7-24-8-6-20)15(19-17(25)18-10)11-3-4-12(21)13(9-11)23-2/h3-4,9,14-15,21H,1,5-8H2,2H3,(H2,18,19,25)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.438 g/mol  logS: -3.10246  SlogP: 1.0038  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.180736  Sterimol/B1: 2.29538  Sterimol/B2: 3.78346  Sterimol/B3: 4.81965
  Sterimol/B4: 9.51393  Sterimol/L: 14.9749 
 
 Surface and Volume Properties
  Accessible surface: 587.143  Positive charged surface: 408.234  Negative charged surface: 178.909  Volume: 329.5
  Hydrophobic surface: 369.017  Hydrophilic surface: 218.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.