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CHEMDIV-ZINC04003589

 MMsINC code: MMs00922249
Type: Neutral
Formula: C19H21N3O2S
SMILES:   S1c2n(cc(n2)-c2ccccc2)C(C)=C1C(=O)N1CC(OC(C1)C)C
InChI:   InChI=1/C19H21N3O2S/c1-12-9-21(10-13(2)24-12)18(23)17-14(3)22-11-16(20-19(22)25-17)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3/t12-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -5.11132  SlogP: 3.4801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796211  Sterimol/B1: 2.28713  Sterimol/B2: 3.66103  Sterimol/B3: 4.95665
  Sterimol/B4: 7.07957  Sterimol/L: 18.0704 
 
 Surface and Volume Properties
  Accessible surface: 602.565  Positive charged surface: 352.167  Negative charged surface: 250.398  Volume: 338.25
  Hydrophobic surface: 481.081  Hydrophilic surface: 121.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.