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ENAMINE-ZINC03466555

 MMsINC code: MMs01459849
Type: Neutral
Formula: C25H26N2O6S
SMILES:   S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(OCC(=O)NC(C)c1ccccc1)
=O
InChI:   InChI=1/C25H26N2O6S/c1-18(19-8-5-4-6-9-19)26-24(28)17-33-25(29)20-10-7-11-23(16-20)34(30,31)27(2)21-12-14-22(32-3)15-13-21/h4-16,18H,17H2,1-3H3,(H,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.557 g/mol  logS: -5.82209  SlogP: 3.65  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313815  Sterimol/B1: 2.2398  Sterimol/B2: 2.30932  Sterimol/B3: 5.63573
  Sterimol/B4: 6.74744  Sterimol/L: 25.3399 
 
 Surface and Volume Properties
  Accessible surface: 798.085  Positive charged surface: 491.924  Negative charged surface: 306.162  Volume: 446.75
  Hydrophobic surface: 642.867  Hydrophilic surface: 155.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.