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PUBCHEM-ZINC05544399

 MMsINC code: MMs03303095
Type: Neutral
Formula: C17H17ClN2O3S
SMILES:   Clc1ccc(cc1)C(=O)N\C(=C\c1sccc1)\C(=O)NCCOC
InChI:   InChI=1/C17H17ClN2O3S/c1-23-9-8-19-17(22)15(11-14-3-2-10-24-14)20-16(21)12-4-6-13(18)7-5-12/h2-7,10-11H,8-9H2,1H3,(H,19,22)(H,20,21)/b15-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.853 g/mol  logS: -4.72645  SlogP: 2.935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516951  Sterimol/B1: 2.53617  Sterimol/B2: 4.18383  Sterimol/B3: 4.31417
  Sterimol/B4: 7.40515  Sterimol/L: 18.314 
 
 Surface and Volume Properties
  Accessible surface: 618.644  Positive charged surface: 343.263  Negative charged surface: 275.381  Volume: 325.875
  Hydrophobic surface: 546.883  Hydrophilic surface: 71.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.