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ASINEX-ZINC01370673

 MMsINC code: MMs00250151
Type: Neutral
Formula: C23H22N6O3S2
SMILES:   s1nc(c2ncnc(N3CCN(S(=O)(=O)c4ccc(NC(=O)C)cc4)CC3)c12)-c1cccc
c1
InChI:   InChI=1/C23H22N6O3S2/c1-16(30)26-18-7-9-19(10-8-18)34(31,32)29-13-11-28(12-14-29)23-22-21(24-15-25-23)20(27-33-22)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.6 g/mol  logS: -5.50471  SlogP: 3.2226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282672  Sterimol/B1: 2.50453  Sterimol/B2: 2.56813  Sterimol/B3: 5.72494
  Sterimol/B4: 6.8988  Sterimol/L: 24.3326 
 
 Surface and Volume Properties
  Accessible surface: 747.732  Positive charged surface: 486.274  Negative charged surface: 261.458  Volume: 430.25
  Hydrophobic surface: 555.73  Hydrophilic surface: 192.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.