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ASINEX-ZINC00727895

 MMsINC code: MMs00155711
Type: Tautomer
Formula: C25H30N2O4S
SMILES:   s1cccc1C(=O)C1C(N(CCCN2CCOCC2)C(=O)C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H30N2O4S/c1-17(2)18-6-8-19(9-7-18)22-21(23(28)20-5-3-16-32-20)24(29)25(30)27(22)11-4-10-26-12-14-31-15-13-26/h3,5-9,16-17,21-22H,4,10-15H2,1-2H3/t21-,22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.591 g/mol  logS: -5.46311  SlogP: 3.6408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100115  Sterimol/B1: 2.29616  Sterimol/B2: 4.59324  Sterimol/B3: 5.18794
  Sterimol/B4: 9.94621  Sterimol/L: 17.532 
 
 Surface and Volume Properties
  Accessible surface: 713.794  Positive charged surface: 482.397  Negative charged surface: 231.397  Volume: 438.375
  Hydrophobic surface: 561.032  Hydrophilic surface: 152.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00155709
ASINEX-ZINC00727895