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ASINEX-ZINC01357025

 MMsINC code: MMs00244700
Type: Neutral
Formula: C20H23N5O3S
SMILES:   S(=O)(=O)(N(Cc1ccc(OC)cc1)C1CCCC1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C20H23N5O3S/c1-28-19-10-6-16(7-11-19)14-25(18-4-2-3-5-18)29(26,27)20-12-8-17(9-13-20)24-15-21-22-23-24/h6-13,15,18H,2-5,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.502 g/mol  logS: -3.74109  SlogP: 3.0708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244539  Sterimol/B1: 2.2551  Sterimol/B2: 3.62738  Sterimol/B3: 5.50054
  Sterimol/B4: 10.563  Sterimol/L: 15.1091 
 
 Surface and Volume Properties
  Accessible surface: 603.796  Positive charged surface: 346.648  Negative charged surface: 222.43  Volume: 372
  Hydrophobic surface: 482.512  Hydrophilic surface: 121.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.