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IBS-ZINC00536910

 MMsINC code: MMs01749792
Type: Neutral
Formula: C17H16N2O2S
SMILES:   s1c(ccc1C(=O)N(C)c1ccccc1)-c1c(noc1C)C
InChI:   InChI=1/C17H16N2O2S/c1-11-16(12(2)21-18-11)14-9-10-15(22-14)17(20)19(3)13-7-5-4-6-8-13/h4-10H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -4.72386  SlogP: 4.29654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863529  Sterimol/B1: 2.11761  Sterimol/B2: 2.28841  Sterimol/B3: 5.58966
  Sterimol/B4: 6.45698  Sterimol/L: 16.4903 
 
 Surface and Volume Properties
  Accessible surface: 545.521  Positive charged surface: 294.358  Negative charged surface: 251.163  Volume: 293
  Hydrophobic surface: 491.463  Hydrophilic surface: 54.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.