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ASINEX-ZINC00811681

 MMsINC code: MMs00175624
Type: Neutral
Formula: C20H21N3O3S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)Nc1ccc(OCC)cc1)C2=O
InChI:   InChI=1/C20H21N3O3S/c1-2-26-14-9-7-13(8-10-14)22-17(24)11-23-12-21-19-18(20(23)25)15-5-3-4-6-16(15)27-19/h7-10,12H,2-6,11H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -5.40958  SlogP: 3.77984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408171  Sterimol/B1: 2.29821  Sterimol/B2: 3.92285  Sterimol/B3: 4.07642
  Sterimol/B4: 7.13356  Sterimol/L: 20.0699 
 
 Surface and Volume Properties
  Accessible surface: 649.241  Positive charged surface: 436.766  Negative charged surface: 212.475  Volume: 355.75
  Hydrophobic surface: 516.324  Hydrophilic surface: 132.917
 
 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.