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ASINEX-ZINC04998645

 MMsINC code: MMs00427799
Type: Neutral
Formula: C20H23N3O3S
SMILES:   S(CCOc1ccc(OC)cc1)c1nnc(n1CC)-c1ccc(OC)cc1
InChI:   InChI=1/C20H23N3O3S/c1-4-23-19(15-5-7-16(24-2)8-6-15)21-22-20(23)27-14-13-26-18-11-9-17(25-3)10-12-18/h5-12H,4,13-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.488 g/mol  logS: -6.45888  SlogP: 4.4197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0084769  Sterimol/B1: 2.14307  Sterimol/B2: 2.51687  Sterimol/B3: 3.5051
  Sterimol/B4: 6.81743  Sterimol/L: 24.1793 
 
 Surface and Volume Properties
  Accessible surface: 675.135  Positive charged surface: 461.67  Negative charged surface: 213.465  Volume: 368.75
  Hydrophobic surface: 563.066  Hydrophilic surface: 112.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.