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ENAMINE-ZINC06881749

 MMsINC code: MMs01710187
Type: Neutral
Formula: C16H20N4O4S
SMILES:   S1(=O)(=O)N=C(N2CCC(CC2)C(=O)NCC(=O)NC)c2c1cccc2
InChI:   InChI=1/C16H20N4O4S/c1-17-14(21)10-18-16(22)11-6-8-20(9-7-11)15-12-4-2-3-5-13(12)25(23,24)19-15/h2-5,11H,6-10H2,1H3,(H,17,21)(H,18,22)

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Potential Energy
Epot(MMFF94)=59.9663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.426 g/mol  logS: -2.57524  SlogP: -0.2903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408936  Sterimol/B1: 3.39498  Sterimol/B2: 3.94188  Sterimol/B3: 4.07925
  Sterimol/B4: 6.46278  Sterimol/L: 18.5489 
 
 Surface and Volume Properties
  Accessible surface: 598.734  Positive charged surface: 384.504  Negative charged surface: 214.23  Volume: 314.875
  Hydrophobic surface: 390.484  Hydrophilic surface: 208.25
 
 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: no related molecules available.