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ENAMINE-ZINC06784539

 MMsINC code: MMs01695723
Type: Neutral
Formula: C13H20N4O5S
SMILES:   S(=O)(=O)(NC(COC)C)c1ccc(NC(=O)CNC(=O)N)cc1
InChI:   InChI=1/C13H20N4O5S/c1-9(8-22-2)17-23(20,21)11-5-3-10(4-6-11)16-12(18)7-15-13(14)19/h3-6,9,17H,7-8H2,1-2H3,(H,16,18)(H3,14,15,19)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=18.0547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.392 g/mol  logS: -2.01458  SlogP: -0.3934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059126  Sterimol/B1: 2.33682  Sterimol/B2: 4.07933  Sterimol/B3: 4.10079
  Sterimol/B4: 6.22725  Sterimol/L: 19.5901 
 
 Surface and Volume Properties
  Accessible surface: 593.096  Positive charged surface: 408.426  Negative charged surface: 184.669  Volume: 300.75
  Hydrophobic surface: 312.284  Hydrophilic surface: 280.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.