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ENAMINE-ZINC00946862

 MMsINC code: MMs01236389
Type: Neutral
Formula: C21H23N3O3S2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChI:   InChI=1/C21H23N3O3S2/c22-14-18-17-6-2-3-7-19(17)28-21(18)23-20(25)15-8-10-16(11-9-15)29(26,27)24-12-4-1-5-13-24/h8-11H,1-7,12-13H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.565 g/mol  logS: -5.42733  SlogP: 3.92542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349273  Sterimol/B1: 2.45751  Sterimol/B2: 3.55182  Sterimol/B3: 4.64967
  Sterimol/B4: 7.26022  Sterimol/L: 20.6499 
 
 Surface and Volume Properties
  Accessible surface: 672.187  Positive charged surface: 420.46  Negative charged surface: 251.728  Volume: 383.25
  Hydrophobic surface: 524.014  Hydrophilic surface: 148.173
 
 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.