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ENAMINE-ZINC06551369

 MMsINC code: MMs01671626
Type: Neutral
Formula: C20H20N2O3S2
SMILES:   S1\C(=C/c2ccccc2)\C(=O)N(CCNC(=O)CCCc2sccc2)C1=O
InChI:   InChI=1/C20H20N2O3S2/c23-18(10-4-8-16-9-5-13-26-16)21-11-12-22-19(24)17(27-20(22)25)14-15-6-2-1-3-7-15/h1-3,5-7,9,13-14H,4,8,10-12H2,(H,21,23)/b17-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.523 g/mol  logS: -4.87697  SlogP: 3.92347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302619  Sterimol/B1: 2.78837  Sterimol/B2: 3.66858  Sterimol/B3: 4.60612
  Sterimol/B4: 5.2895  Sterimol/L: 22.6946 
 
 Surface and Volume Properties
  Accessible surface: 689.812  Positive charged surface: 371.967  Negative charged surface: 317.844  Volume: 367.75
  Hydrophobic surface: 536.982  Hydrophilic surface: 152.83
 
 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.