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ANALYTICONDISCOVERY-ZINC04235721

 MMsINC code: MMs00031524
Type: Neutral
Formula: C23H25N3O6S
SMILES:   S(=O)(=O)(NC1C2OCC(OC(=O)Nc3ccc(cc3)C(C)C)C2OC1)c1ccccc1C#N
InChI:   InChI=1/C23H25N3O6S/c1-14(2)15-7-9-17(10-8-15)25-23(27)32-19-13-31-21-18(12-30-22(19)21)26-33(28,29)20-6-4-3-5-16(20)11-24/h3-10,14,18-19,21-22,26H,12-13H2,1-2H3,(H,25,27)/t18-,19+,21+,22+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.534 g/mol  logS: -5.73436  SlogP: 2.74348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532273  Sterimol/B1: 3.33354  Sterimol/B2: 4.19303  Sterimol/B3: 5.44409
  Sterimol/B4: 6.33824  Sterimol/L: 20.7048 
 
 Surface and Volume Properties
  Accessible surface: 744.653  Positive charged surface: 464.342  Negative charged surface: 280.311  Volume: 421
  Hydrophobic surface: 510.88  Hydrophilic surface: 233.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.