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CHEMBLOCK-ZINC02287466

 MMsINC code: MMs00530972
Type: Neutral
Formula: C17H14N2O4S
SMILES:   s1c(ccc1\C=C/1\C(=O)N(c2cc(OC)ccc2)C(=O)NC\1=O)C
InChI:   InChI=1/C17H14N2O4S/c1-10-6-7-13(24-10)9-14-15(20)18-17(22)19(16(14)21)11-4-3-5-12(8-11)23-2/h3-9H,1-2H3,(H,18,20,22)/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.375 g/mol  logS: -4.69941  SlogP: 2.73152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469914  Sterimol/B1: 3.22355  Sterimol/B2: 3.51834  Sterimol/B3: 3.68613
  Sterimol/B4: 5.11857  Sterimol/L: 18.1729 
 
 Surface and Volume Properties
  Accessible surface: 568.694  Positive charged surface: 333.055  Negative charged surface: 235.639  Volume: 300.625
  Hydrophobic surface: 437.001  Hydrophilic surface: 131.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.