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ASINEX-ZINC00817635

 MMsINC code: MMs00179423
Type: Neutral
Formula: C21H20N4O2S
SMILES:   S(CC(=O)N1CCCc2c1cccc2)C=1NC(=O)C(c2ccccc2)=C(N=1)N
InChI:   InChI=1/C21H20N4O2S/c22-19-18(15-8-2-1-3-9-15)20(27)24-21(23-19)28-13-17(26)25-12-6-10-14-7-4-5-11-16(14)25/h1-5,7-9,11H,6,10,12-13H2,(H3,22,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.483 g/mol  logS: -5.81413  SlogP: 2.51227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251993  Sterimol/B1: 3.50556  Sterimol/B2: 3.53669  Sterimol/B3: 3.8079
  Sterimol/B4: 5.68223  Sterimol/L: 20.5262 
 
 Surface and Volume Properties
  Accessible surface: 653.181  Positive charged surface: 395.129  Negative charged surface: 258.052  Volume: 361
  Hydrophobic surface: 459.586  Hydrophilic surface: 193.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.