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CHEMDIV-ZINC00428203

 MMsINC code: MMs00852601
Type: Neutral
Formula: C18H23N3O2S
SMILES:   S(CC(=O)N1CC(CC(C1)C)C)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C18H23N3O2S/c1-12-4-6-15(7-5-12)17-19-20-18(23-17)24-11-16(22)21-9-13(2)8-14(3)10-21/h4-7,13-14H,8-11H2,1-3H3/t13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -6.67324  SlogP: 3.64162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02455  Sterimol/B1: 3.56771  Sterimol/B2: 3.61144  Sterimol/B3: 4.48547
  Sterimol/B4: 4.69381  Sterimol/L: 19.6001 
 
 Surface and Volume Properties
  Accessible surface: 621.259  Positive charged surface: 382.039  Negative charged surface: 239.219  Volume: 335.25
  Hydrophobic surface: 450.992  Hydrophilic surface: 170.267
 
 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.