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NCID-ZINC05811578

 MMsINC code: MMs02500917
Type: Neutral
Formula: C17H19ClN2O2S
SMILES:   Clc1ccc(NC(=S)c2ccoc2C)cc1\C=N/OC(C)(C)C
InChI:   InChI=1/C17H19ClN2O2S/c1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h5-10H,1-4H3,(H,20,23)/b19-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.87 g/mol  logS: -6.45145  SlogP: 5.17802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118375  Sterimol/B1: 2.33269  Sterimol/B2: 3.2388  Sterimol/B3: 5.06911
  Sterimol/B4: 8.77684  Sterimol/L: 13.7138 
 
 Surface and Volume Properties
  Accessible surface: 545.049  Positive charged surface: 287.79  Negative charged surface: 257.259  Volume: 324.875
  Hydrophobic surface: 433.137  Hydrophilic surface: 111.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.