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ASINEX-ZINC00934231

 MMsINC code: MMs00226270
Type: Neutral
Formula: C24H25N5O4S
SMILES:   S(=O)(=O)(N(Cc1ccc(OCC)cc1)Cc1ccccc1)c1cc(OC)c(-n2nnnc2)cc1
InChI:   InChI=1/C24H25N5O4S/c1-3-33-21-11-9-20(10-12-21)17-28(16-19-7-5-4-6-8-19)34(30,31)22-13-14-23(24(15-22)32-2)29-18-25-26-27-29/h4-15,18H,3,16-17H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.561 g/mol  logS: -4.93066  SlogP: 3.9935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178164  Sterimol/B1: 2.18126  Sterimol/B2: 3.45623  Sterimol/B3: 5.95909
  Sterimol/B4: 10.3037  Sterimol/L: 16.8826 
 
 Surface and Volume Properties
  Accessible surface: 715.17  Positive charged surface: 400.606  Negative charged surface: 279.786  Volume: 438.75
  Hydrophobic surface: 579.412  Hydrophilic surface: 135.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.