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ENAMINE-ZINC03303571

 MMsINC code: MMs01359855
Type: Neutral
Formula: C25H26N2O6S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(OC(C(=O)Nc1ccc(cc1)C)C)=O)c1ccc(OCC)c
c1
InChI:   InChI=1/C25H26N2O6S/c1-4-32-22-12-14-23(15-13-22)34(30,31)27-21-7-5-6-19(16-21)25(29)33-18(3)24(28)26-20-10-8-17(2)9-11-20/h5-16,18,27H,4H2,1-3H3,(H,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.557 g/mol  logS: -6.6036  SlogP: 4.37852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768525  Sterimol/B1: 2.06714  Sterimol/B2: 3.53037  Sterimol/B3: 5.33816
  Sterimol/B4: 11.4005  Sterimol/L: 19.8496 
 
 Surface and Volume Properties
  Accessible surface: 803.441  Positive charged surface: 469.964  Negative charged surface: 333.477  Volume: 443.875
  Hydrophobic surface: 603.71  Hydrophilic surface: 199.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.