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ENAMINE-ZINC03466462

 MMsINC code: MMs01459808
Type: Neutral
Formula: C20H21N3O2S2
SMILES:   s1c2N=C(SCC(=O)NCC=C)N(Cc3ccccc3)C(=O)c2c(C)c1C
InChI:   InChI=1/C20H21N3O2S2/c1-4-10-21-16(24)12-26-20-22-18-17(13(2)14(3)27-18)19(25)23(20)11-15-8-6-5-7-9-15/h4-9H,1,10-12H2,2-3H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -6.00887  SlogP: 4.31024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552816  Sterimol/B1: 3.48126  Sterimol/B2: 4.05414  Sterimol/B3: 4.76782
  Sterimol/B4: 8.91139  Sterimol/L: 17.5579 
 
 Surface and Volume Properties
  Accessible surface: 672.842  Positive charged surface: 391.287  Negative charged surface: 281.555  Volume: 370.625
  Hydrophobic surface: 515.421  Hydrophilic surface: 157.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.