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ASINEX-ZINC00846625

 MMsINC code: MMs00190388
Type: Neutral
Formula: C25H31N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(cc2)C(CC(C)(C)C)(C)C)cc
1
InChI:   InChI=1/C25H31N3O4S2/c1-24(2,3)17-25(4,5)18-6-10-20(11-7-18)32-16-22(29)27-19-8-12-21(13-9-19)34(30,31)28-23-26-14-15-33-23/h6-15H,16-17H2,1-5H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.672 g/mol  logS: -8.64536  SlogP: 5.6752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248268  Sterimol/B1: 2.06696  Sterimol/B2: 4.69859  Sterimol/B3: 5.50004
  Sterimol/B4: 5.65633  Sterimol/L: 23.2015 
 
 Surface and Volume Properties
  Accessible surface: 781.309  Positive charged surface: 460.487  Negative charged surface: 320.822  Volume: 459.875
  Hydrophobic surface: 538.8  Hydrophilic surface: 242.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.