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ENAMINE-ZINC03256083

 MMsINC code: MMs01333547
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(CC(=O)NCC1OCCC1)c1nc2c(n1-c1ccccc1)cccc2
InChI:   InChI=1/C20H21N3O2S/c24-19(21-13-16-9-6-12-25-16)14-26-20-22-17-10-4-5-11-18(17)23(20)15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2,(H,21,24)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=91.6508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -6.01318  SlogP: 3.4128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294127  Sterimol/B1: 2.45922  Sterimol/B2: 3.4177  Sterimol/B3: 3.599
  Sterimol/B4: 10.1931  Sterimol/L: 18.4848 
 
 Surface and Volume Properties
  Accessible surface: 661.159  Positive charged surface: 427.704  Negative charged surface: 233.455  Volume: 350.25
  Hydrophobic surface: 557.947  Hydrophilic surface: 103.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.