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ASINEX-ZINC00835614

 MMsINC code: MMs00186570
Type: Neutral
Formula: C23H24N4O5S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)c2ccccc2)CC1C(=O)NCc1cccnc1)c1ccccc
1
InChI:   InChI=1/C23H24N4O5S2/c28-23(25-17-19-8-7-13-24-16-19)22-18-26(33(29,30)20-9-3-1-4-10-20)14-15-27(22)34(31,32)21-11-5-2-6-12-21/h1-13,16,22H,14-15,17-18H2,(H,25,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.6 g/mol  logS: -3.83751  SlogP: 1.7282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149707  Sterimol/B1: 2.41149  Sterimol/B2: 4.06  Sterimol/B3: 5.40569
  Sterimol/B4: 13.0832  Sterimol/L: 14.9745 
 
 Surface and Volume Properties
  Accessible surface: 709.444  Positive charged surface: 419.342  Negative charged surface: 290.102  Volume: 435.625
  Hydrophobic surface: 569.944  Hydrophilic surface: 139.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.