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ASINEX-ZINC00789998

 MMsINC code: MMs00164583
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1c(nnc1NC(=O)CCCc1ccccc1)Cc1ccc(OC)cc1
InChI:   InChI=1/C20H21N3O2S/c1-25-17-12-10-16(11-13-17)14-19-22-23-20(26-19)21-18(24)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,21,23,24)

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Potential Energy
Epot(MMFF94)=75.1726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.43682  SlogP: 4.09884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412282  Sterimol/B1: 2.15802  Sterimol/B2: 3.25056  Sterimol/B3: 4.26761
  Sterimol/B4: 7.86672  Sterimol/L: 20.3091 
 
 Surface and Volume Properties
  Accessible surface: 674.222  Positive charged surface: 422.908  Negative charged surface: 251.314  Volume: 354.875
  Hydrophobic surface: 572.445  Hydrophilic surface: 101.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.