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ENAMINE-ZINC03261498

 MMsINC code: MMs01337023
Type: Neutral
Formula: C20H22N4O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NCC=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C20H22N4O4S/c1-3-24(4-2)29(27,28)15-11-9-14(10-12-15)19(25)21-13-18-22-17-8-6-5-7-16(17)20(26)23-18/h5-12H,3-4,13H2,1-2H3,(H,21,25)(H,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.486 g/mol  logS: -4.6999  SlogP: 1.9205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334844  Sterimol/B1: 2.33394  Sterimol/B2: 3.51251  Sterimol/B3: 5.45772
  Sterimol/B4: 7.44803  Sterimol/L: 19.3973 
 
 Surface and Volume Properties
  Accessible surface: 662.752  Positive charged surface: 385.18  Negative charged surface: 277.572  Volume: 374.875
  Hydrophobic surface: 439.546  Hydrophilic surface: 223.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.