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ENAMINE-ZINC06651462

 MMsINC code: MMs01692249
Type: Neutral
Formula: C17H16N4O5S
SMILES:   S(=O)(=O)(NNC(=O)c1n2c(nc1C)C=CC=C2)c1cc2OCCOc2cc1
InChI:   InChI=1/C17H16N4O5S/c1-11-16(21-7-3-2-4-15(21)18-11)17(22)19-20-27(23,24)12-5-6-13-14(10-12)26-9-8-25-13/h2-7,10,20H,8-9H2,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.404 g/mol  logS: -3.50464  SlogP: 1.08352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196756  Sterimol/B1: 2.28586  Sterimol/B2: 4.97784  Sterimol/B3: 5.85113
  Sterimol/B4: 7.69708  Sterimol/L: 14.3941 
 
 Surface and Volume Properties
  Accessible surface: 610.362  Positive charged surface: 346.959  Negative charged surface: 263.404  Volume: 327.875
  Hydrophobic surface: 451.216  Hydrophilic surface: 159.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.