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ENAMINE-ZINC05219860

 MMsINC code: MMs01600983
Type: Neutral
Formula: C22H31N3O2S
SMILES:   S(C(C(=O)NCC1CCCCC1)C)c1oc(nn1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H31N3O2S/c1-15(19(26)23-14-16-8-6-5-7-9-16)28-21-25-24-20(27-21)17-10-12-18(13-11-17)22(2,3)4/h10-13,15-16H,5-9,14H2,1-4H3,(H,23,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=77.6875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.575 g/mol  logS: -9.66878  SlogP: 5.2112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243891  Sterimol/B1: 2.05673  Sterimol/B2: 3.06704  Sterimol/B3: 5.42095
  Sterimol/B4: 5.71198  Sterimol/L: 23.4219 
 
 Surface and Volume Properties
  Accessible surface: 725.266  Positive charged surface: 470.477  Negative charged surface: 254.789  Volume: 399.875
  Hydrophobic surface: 525.313  Hydrophilic surface: 199.953
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.