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ASINEX-ZINC01358973

 MMsINC code: MMs00245354
Type: Neutral
Formula: C23H23N3O3S2
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CN(S(=O)(=O)c1ccccc1)CCc1ccccc1
InChI:   InChI=1/C23H23N3O3S2/c1-16-17(2)30-23-21(16)22(27)24-20(25-23)15-26(14-13-18-9-5-3-6-10-18)31(28,29)19-11-7-4-8-12-19/h3-12H,13-15H2,1-2H3,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=72.6964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.587 g/mol  logS: -6.16759  SlogP: 4.07191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208612  Sterimol/B1: 2.76916  Sterimol/B2: 4.74939  Sterimol/B3: 4.95285
  Sterimol/B4: 8.31659  Sterimol/L: 15.9446 
 
 Surface and Volume Properties
  Accessible surface: 676.632  Positive charged surface: 380.514  Negative charged surface: 296.118  Volume: 413.125
  Hydrophobic surface: 556.122  Hydrophilic surface: 120.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.