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CHEMBLOCK-ZINC00106905

 MMsINC code: MMs00498557
Type: Neutral
Formula: C19H20N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)C1CC1c1ccccc1
InChI:   InChI=1/C19H20N2O2S/c20-17(22)16-12-8-4-5-9-15(12)24-19(16)21-18(23)14-10-13(14)11-6-2-1-3-7-11/h1-3,6-7,13-14H,4-5,8-10H2,(H2,20,22)(H,21,23)/t13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.447 g/mol  logS: -4.70393  SlogP: 3.46794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637356  Sterimol/B1: 2.55772  Sterimol/B2: 3.30167  Sterimol/B3: 3.59003
  Sterimol/B4: 8.44058  Sterimol/L: 14.7798 
 
 Surface and Volume Properties
  Accessible surface: 584.122  Positive charged surface: 383.569  Negative charged surface: 200.553  Volume: 323
  Hydrophobic surface: 451.86  Hydrophilic surface: 132.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.