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CHEMBLOCK-ZINC01422109

 MMsINC code: MMs00518950
Type: Neutral
Formula: C19H12N2O2S
SMILES:   S1c2c(C=3OC(N)=C(C#N)C(C=3C1=O)c1ccccc1)cccc2
InChI:   InChI=1/C19H12N2O2S/c20-10-13-15(11-6-2-1-3-7-11)16-17(23-18(13)21)12-8-4-5-9-14(12)24-19(16)22/h1-9,15H,21H2/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.383 g/mol  logS: -5.80073  SlogP: 3.53788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178281  Sterimol/B1: 2.84924  Sterimol/B2: 3.00163  Sterimol/B3: 5.77814
  Sterimol/B4: 7.16338  Sterimol/L: 14.1608 
 
 Surface and Volume Properties
  Accessible surface: 533.516  Positive charged surface: 260.619  Negative charged surface: 272.898  Volume: 301.375
  Hydrophobic surface: 340.405  Hydrophilic surface: 193.111
 
 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.