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ENAMINE-ZINC06850012

 MMsINC code: MMs01705582
Type: Neutral
Formula: C17H20N4O4S
SMILES:   S1(=O)(=O)CC(NC(=O)CN(C(=O)c2nc3c(nc2)cccc3)CC)CC1
InChI:   InChI=1/C17H20N4O4S/c1-2-21(10-16(22)19-12-7-8-26(24,25)11-12)17(23)15-9-18-13-5-3-4-6-14(13)20-15/h3-6,9,12H,2,7-8,10-11H2,1H3,(H,19,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=115.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.437 g/mol  logS: -1.8387  SlogP: 0.3952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513678  Sterimol/B1: 2.17165  Sterimol/B2: 3.01826  Sterimol/B3: 4.29686
  Sterimol/B4: 6.77994  Sterimol/L: 18.6334 
 
 Surface and Volume Properties
  Accessible surface: 605.674  Positive charged surface: 370.819  Negative charged surface: 234.856  Volume: 331.375
  Hydrophobic surface: 411.492  Hydrophilic surface: 194.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.