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ASINEX-ZINC00797495

 MMsINC code: MMs00168407
Type: Neutral
Formula: C21H23N3O3S
SMILES:   S(CC(=O)c1ccc(cc1)C)c1nnc(n1CC)COc1ccc(OC)cc1
InChI:   InChI=1/C21H23N3O3S/c1-4-24-20(13-27-18-11-9-17(26-3)10-12-18)22-23-21(24)28-14-19(25)16-7-5-15(2)6-8-16/h5-12H,4,13-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -6.10139  SlogP: 4.70182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246839  Sterimol/B1: 2.41755  Sterimol/B2: 2.44844  Sterimol/B3: 4.56971
  Sterimol/B4: 7.66477  Sterimol/L: 23.9651 
 
 Surface and Volume Properties
  Accessible surface: 706.893  Positive charged surface: 434.209  Negative charged surface: 272.684  Volume: 381.25
  Hydrophobic surface: 561.104  Hydrophilic surface: 145.789
 
 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.