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ANALYTICONDISCOVERY-ZINC03838878

 MMsINC code: MMs00026256
Type: Neutral
Formula: C21H34N4O5S
SMILES:   S(CC(=O)N1CC(NC(=O)NC2CCCCC2)CC1C(=O)N1CCCC1C(OC)=O)C
InChI:   InChI=1/C21H34N4O5S/c1-30-20(28)16-9-6-10-24(16)19(27)17-11-15(12-25(17)18(26)13-31-2)23-21(29)22-14-7-4-3-5-8-14/h14-17H,3-13H2,1-2H3,(H2,22,23,29)/t15-,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.592 g/mol  logS: -3.51167  SlogP: 1.1148  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0323803  Sterimol/B1: 2.46701  Sterimol/B2: 4.39228  Sterimol/B3: 6.34985
  Sterimol/B4: 8.22054  Sterimol/L: 21.3557 
 
 Surface and Volume Properties
  Accessible surface: 776.833  Positive charged surface: 594.912  Negative charged surface: 181.921  Volume: 428.625
  Hydrophobic surface: 625.879  Hydrophilic surface: 150.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.