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ENAMINE-ZINC03352393

 MMsINC code: MMs01390419
Type: Neutral
Formula: C24H28N4O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)-c1oc(cc1)\C=N\NC(=O)CNc1ccc(OC)
cc1
InChI:   InChI=1/C24H28N4O5S/c1-4-28(5-2)34(30,31)22-13-6-18(7-14-22)23-15-12-21(33-23)16-26-27-24(29)17-25-19-8-10-20(32-3)11-9-19/h6-16,25H,4-5,17H2,1-3H3,(H,27,29)/b26-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.577 g/mol  logS: -6.12616  SlogP: 3.5479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156155  Sterimol/B1: 2.16038  Sterimol/B2: 5.79034  Sterimol/B3: 6.47244
  Sterimol/B4: 6.53381  Sterimol/L: 25.4414 
 
 Surface and Volume Properties
  Accessible surface: 820.068  Positive charged surface: 522.249  Negative charged surface: 297.819  Volume: 453.125
  Hydrophobic surface: 602.872  Hydrophilic surface: 217.196
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.