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ENAMINE-ZINC03300401

 MMsINC code: MMs01358230
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S=C1NC(C(C(=O)N2CCOCC2)C(N1)=C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H21N3O2S/c1-13-17(19(24)23-9-11-25-12-10-23)18(22-20(26)21-13)16-8-4-6-14-5-2-3-7-15(14)16/h2-8,17-18H,1,9-12H2,(H2,21,22,26)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.29191  SlogP: 2.4428  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167179  Sterimol/B1: 2.23929  Sterimol/B2: 5.8801  Sterimol/B3: 6.00372
  Sterimol/B4: 6.39547  Sterimol/L: 14.5807 
 
 Surface and Volume Properties
  Accessible surface: 579.241  Positive charged surface: 348.438  Negative charged surface: 223.672  Volume: 345.875
  Hydrophobic surface: 419.894  Hydrophilic surface: 159.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.