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ENAMINE-ZINC06275171

MMsINC code: MMs01660455

Type: Neutral
Formula: C17H16N4O5S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)COC(=O)Cn2c3c(nc2)cccc3)cc1
InChI:   InChI=1/C17H16N4O5S/c18-27(24,25)13-7-5-12(6-8-13)20-16(22)10-26-17(23)9-21-11-19-14-3-1-2-4-15(14)21/h1-8,11H,9-10H2,(H,20,22)(H2,18,24,25)

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Potential Energy
Epot(MMFF94)=50.2288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.404 g/mol  logS: -4.3298  SlogP: 1.132  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0358751  Sterimol/B1: 2.95632  Sterimol/B2: 3.20825  Sterimol/B3: 4.6852
  Sterimol/B4: 6.01521  Sterimol/L: 20.9905 
 
 Surface and Volume Properties
  Accessible surface: 646.893  Positive charged surface: 371.348  Negative charged surface: 275.546  Volume: 329.25
  Hydrophobic surface: 406.278  Hydrophilic surface: 240.615
 
 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


MMs01660456
ENAMINE-ZINC06275171