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ENAMINE-ZINC04948924

 MMsINC code: MMs01569222
Type: Neutral
Formula: C20H23N3O3S2
SMILES:   s1c2N=C(SCC(=O)Nc3ccccc3C)N(CCOC)C(=O)c2c(C)c1C
InChI:   InChI=1/C20H23N3O3S2/c1-12-7-5-6-8-15(12)21-16(24)11-27-20-22-18-17(13(2)14(3)28-18)19(25)23(20)9-10-26-4/h5-8H,9-11H2,1-4H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -5.87171  SlogP: 4.13496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509744  Sterimol/B1: 2.74065  Sterimol/B2: 4.31288  Sterimol/B3: 4.74654
  Sterimol/B4: 8.65637  Sterimol/L: 18.7058 
 
 Surface and Volume Properties
  Accessible surface: 701.18  Positive charged surface: 456.116  Negative charged surface: 245.064  Volume: 382.5
  Hydrophobic surface: 617.655  Hydrophilic surface: 83.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.