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ASINEX-ZINC00930405

 MMsINC code: MMs00224401
Type: Neutral
Formula: C24H23N3O2S
SMILES:   s1c2CCCCc2c2c1N(Cc1cccnc1)C(=O)CN=C2c1ccc(OC)cc1
InChI:   InChI=1/C24H23N3O2S/c1-29-18-10-8-17(9-11-18)23-22-19-6-2-3-7-20(19)30-24(22)27(21(28)14-26-23)15-16-5-4-12-25-13-16/h4-5,8-13H,2-3,6-7,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -5.41136  SlogP: 4.68104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341444  Sterimol/B1: 2.1507  Sterimol/B2: 4.03614  Sterimol/B3: 6.67944
  Sterimol/B4: 9.60343  Sterimol/L: 13.7386 
 
 Surface and Volume Properties
  Accessible surface: 644.29  Positive charged surface: 471.542  Negative charged surface: 172.749  Volume: 395.375
  Hydrophobic surface: 571.767  Hydrophilic surface: 72.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.