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ASINEX-ZINC00791083

 MMsINC code: MMs00164859
Type: Neutral
Formula: C25H24N4O5S
SMILES:   S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)C(N2C(=O)c3c(cccc3)C2=O)CC(C
)C)cc1
InChI:   InChI=1/C25H24N4O5S/c1-16(2)15-21(29-24(31)19-7-3-4-8-20(19)25(29)32)23(30)27-17-10-12-18(13-11-17)35(33,34)28-22-9-5-6-14-26-22/h3-14,16,21H,15H2,1-2H3,(H,26,28)(H,27,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.556 g/mol  logS: -6.20554  SlogP: 3.5318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612239  Sterimol/B1: 2.13223  Sterimol/B2: 2.90113  Sterimol/B3: 5.62091
  Sterimol/B4: 9.145  Sterimol/L: 19.726 
 
 Surface and Volume Properties
  Accessible surface: 755.703  Positive charged surface: 417.918  Negative charged surface: 337.785  Volume: 437.75
  Hydrophobic surface: 543.326  Hydrophilic surface: 212.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.