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ASINEX-ZINC04725721

 MMsINC code: MMs00366209
Type: Neutral
Formula: C24H22N2O3S
SMILES:   S\1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccccc2)C(=O)/C/1=C/c1ccc(cc1
)C
InChI:   InChI=1/C24H22N2O3S/c1-4-29-23(28)20-16(3)25-24-26(21(20)18-8-6-5-7-9-18)22(27)19(30-24)14-17-12-10-15(2)11-13-17/h5-14,21H,4H2,1-3H3/b19-14+/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -6.7938  SlogP: 4.95482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125734  Sterimol/B1: 2.10218  Sterimol/B2: 2.92916  Sterimol/B3: 6.40688
  Sterimol/B4: 9.38377  Sterimol/L: 15.6529 
 
 Surface and Volume Properties
  Accessible surface: 666.635  Positive charged surface: 399.551  Negative charged surface: 267.085  Volume: 395
  Hydrophobic surface: 553.346  Hydrophilic surface: 113.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.