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ANALYTICONDISCOVERY-ZINC04221720

 MMsINC code: MMs00030088
Type: Neutral
Formula: C23H36N6O4S
SMILES:   s1cc(nc1C)C(=O)N1CCC(NC(=O)C2CCNCC2)CC1C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C23H36N6O4S/c1-13(2)10-17(20(24)30)28-22(32)19-11-16(27-21(31)15-4-7-25-8-5-15)6-9-29(19)23(33)18-12-34-14(3)26-18/h12-13,15-17,19,25H,4-11H2,1-3H3,(H2,24,30)(H,27,31)(H,28,32)/t16-,17+,19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.645 g/mol  logS: -3.25116  SlogP: 0.55672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123973  Sterimol/B1: 2.88133  Sterimol/B2: 3.88633  Sterimol/B3: 5.32959
  Sterimol/B4: 11.9093  Sterimol/L: 16.0783 
 
 Surface and Volume Properties
  Accessible surface: 780.585  Positive charged surface: 548.227  Negative charged surface: 232.359  Volume: 462.75
  Hydrophobic surface: 568.318  Hydrophilic surface: 212.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00030089
ANALYTICONDISCOVERY-ZINC04221720