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CHEMBLOCK-ZINC00705783

 MMsINC code: MMs00506543
Type: Neutral
Formula: C19H16N2O3S
SMILES:   s1cc(cc1)C1C(C(OCC)=O)=C(OC(N)=C1C#N)c1ccccc1
InChI:   InChI=1/C19H16N2O3S/c1-2-23-19(22)16-15(13-8-9-25-11-13)14(10-20)18(21)24-17(16)12-6-4-3-5-7-12/h3-9,11,15H,2,21H2,1H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.414 g/mol  logS: -5.22802  SlogP: 3.53018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230287  Sterimol/B1: 2.55255  Sterimol/B2: 3.19175  Sterimol/B3: 6.09453
  Sterimol/B4: 10.3917  Sterimol/L: 13.7182 
 
 Surface and Volume Properties
  Accessible surface: 581.698  Positive charged surface: 322.551  Negative charged surface: 259.148  Volume: 325
  Hydrophobic surface: 427.37  Hydrophilic surface: 154.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.