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ASINEX-ZINC00859855

 MMsINC code: MMs00196685
Type: Neutral
Formula: C21H23N3O2S
SMILES:   S(CC(=O)Nc1cc(ccc1)C)c1oc(nn1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H23N3O2S/c1-14-6-5-7-17(12-14)22-18(25)13-27-20-24-23-19(26-20)15-8-10-16(11-9-15)21(2,3)4/h5-12H,13H2,1-4H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -9.46498  SlogP: 5.07332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134614  Sterimol/B1: 2.48399  Sterimol/B2: 2.88422  Sterimol/B3: 4.12683
  Sterimol/B4: 5.53322  Sterimol/L: 23.1667 
 
 Surface and Volume Properties
  Accessible surface: 678.74  Positive charged surface: 395.255  Negative charged surface: 283.485  Volume: 371.375
  Hydrophobic surface: 479.557  Hydrophilic surface: 199.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.