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CHEMDIV-ZINC04791139

 MMsINC code: MMs00956086
Type: Neutral
Formula: C25H27N3O4S
SMILES:   s1cccc1-c1nc2n(C=CC(=C2)C)c1NC(=O)c1cc(OCC)c(OCC)c(OCC)c1
InChI:   InChI=1/C25H27N3O4S/c1-5-30-18-14-17(15-19(31-6-2)23(18)32-7-3)25(29)27-24-22(20-9-8-12-33-20)26-21-13-16(4)10-11-28(21)24/h8-15H,5-7H2,1-4H3,(H,27,29)

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Potential Energy
Epot(MMFF94)=145.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.574 g/mol  logS: -6.37787  SlogP: 5.9476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067026  Sterimol/B1: 2.42031  Sterimol/B2: 2.57052  Sterimol/B3: 5.05306
  Sterimol/B4: 12.0258  Sterimol/L: 17.4478 
 
 Surface and Volume Properties
  Accessible surface: 792.998  Positive charged surface: 499.753  Negative charged surface: 293.244  Volume: 441.5
  Hydrophobic surface: 667.824  Hydrophilic surface: 125.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.