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ASINEX-ZINC01329024

 MMsINC code: MMs00236485
Type: Neutral
Formula: C25H22N4O4S2
SMILES:   S(CC(=O)N1c2c(CC1C)cccc2)c1oc(nn1)-c1ccc(NS(=O)(=O)c2ccccc2)
cc1
InChI:   InChI=1/C25H22N4O4S2/c1-17-15-19-7-5-6-10-22(19)29(17)23(30)16-34-25-27-26-24(33-25)18-11-13-20(14-12-18)28-35(31,32)21-8-3-2-4-9-21/h2-14,17,28H,15-16H2,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=110.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.607 g/mol  logS: -9.03841  SlogP: 4.60727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594597  Sterimol/B1: 2.2861  Sterimol/B2: 4.70161  Sterimol/B3: 5.02471
  Sterimol/B4: 8.1927  Sterimol/L: 21.3847 
 
 Surface and Volume Properties
  Accessible surface: 786.63  Positive charged surface: 409.137  Negative charged surface: 377.493  Volume: 446.625
  Hydrophobic surface: 551.134  Hydrophilic surface: 235.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.