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ENAMINE-ZINC03327331

 MMsINC code: MMs01374230
Type: Neutral
Formula: C20H17N3O3S3
SMILES:   S\1\C(=C\2/Sc3c(N/2C)cccc3)\C(=O)N(CC=C)/C/1=N\S(=O)(=O)c1cc
ccc1
InChI:   InChI=1/C20H17N3O3S3/c1-3-13-23-18(24)17(19-22(2)15-11-7-8-12-16(15)27-19)28-20(23)21-29(25,26)14-9-5-4-6-10-14/h3-12H,1,13H2,2H3/b19-17+,21-20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.572 g/mol  logS: -6.27251  SlogP: 3.9039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399121  Sterimol/B1: 2.24286  Sterimol/B2: 3.15608  Sterimol/B3: 4.04427
  Sterimol/B4: 7.77424  Sterimol/L: 20.2178 
 
 Surface and Volume Properties
  Accessible surface: 666.049  Positive charged surface: 356.63  Negative charged surface: 309.419  Volume: 382.25
  Hydrophobic surface: 476.721  Hydrophilic surface: 189.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.