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ANALYTICONDISCOVERY-ZINC04200839

 MMsINC code: MMs00029583
Type: Neutral
Formula: C22H30N4O6S
SMILES:   S(CC(=O)N1CC(NC(=O)Nc2ccc(OC)cc2)CC1C(=O)N1CCCC1C(OC)=O)C
InChI:   InChI=1/C22H30N4O6S/c1-31-16-8-6-14(7-9-16)23-22(30)24-15-11-18(26(12-15)19(27)13-33-3)20(28)25-10-4-5-17(25)21(29)32-2/h6-9,15,17-18H,4-5,10-13H2,1-3H3,(H2,23,24,30)/t15-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.57 g/mol  logS: -3.91477  SlogP: 1.3132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307407  Sterimol/B1: 3.35434  Sterimol/B2: 3.75419  Sterimol/B3: 5.0261
  Sterimol/B4: 9.52907  Sterimol/L: 23.0822 
 
 Surface and Volume Properties
  Accessible surface: 797.92  Positive charged surface: 580.867  Negative charged surface: 217.054  Volume: 439.625
  Hydrophobic surface: 627.548  Hydrophilic surface: 170.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.