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ASINEX-ZINC00868834

 MMsINC code: MMs00200737
Type: Neutral
Formula: C19H23N3O3S
SMILES:   S1\C(=C\c2ccccc2OC(C)C)\C(=O)N=C1N1CCN(CC1)C(=O)C
InChI:   InChI=1/C19H23N3O3S/c1-13(2)25-16-7-5-4-6-15(16)12-17-18(24)20-19(26-17)22-10-8-21(9-11-22)14(3)23/h4-7,12-13H,8-11H2,1-3H3/b17-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.477 g/mol  logS: -4.00702  SlogP: 2.6082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320339  Sterimol/B1: 2.25903  Sterimol/B2: 2.57479  Sterimol/B3: 4.41247
  Sterimol/B4: 8.18276  Sterimol/L: 19.7585 
 
 Surface and Volume Properties
  Accessible surface: 640.211  Positive charged surface: 426.317  Negative charged surface: 213.893  Volume: 352.125
  Hydrophobic surface: 460.244  Hydrophilic surface: 179.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.