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CHEMDIV-ZINC06818900

 MMsINC code: MMs01042410
Type: Neutral
Formula: C18H23N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(n(c1)C)C(=O)Nc1ccccc1CC
InChI:   InChI=1/C18H23N3O3S/c1-3-14-8-4-5-9-16(14)19-18(22)17-12-15(13-20(17)2)25(23,24)21-10-6-7-11-21/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -2.98665  SlogP: 2.98347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060456  Sterimol/B1: 2.56289  Sterimol/B2: 2.95095  Sterimol/B3: 5.57884
  Sterimol/B4: 7.50261  Sterimol/L: 17.0137 
 
 Surface and Volume Properties
  Accessible surface: 599.053  Positive charged surface: 382.356  Negative charged surface: 216.697  Volume: 337.75
  Hydrophobic surface: 472.359  Hydrophilic surface: 126.694
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.