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ASINEX-ZINC01017771

 MMsINC code: MMs00227828
Type: Neutral
Formula: C18H12N2O3S
SMILES:   S1\C(=C\2/c3c(NC/2=O)cccc3)\C(=O)N(c2ccc(cc2)C)C1=O
InChI:   InChI=1/C18H12N2O3S/c1-10-6-8-11(9-7-10)20-17(22)15(24-18(20)23)14-12-4-2-3-5-13(12)19-16(14)21/h2-9H,1H3,(H,19,21)/b15-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.371 g/mol  logS: -5.64297  SlogP: 3.55822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045801  Sterimol/B1: 3.52733  Sterimol/B2: 3.72552  Sterimol/B3: 3.78565
  Sterimol/B4: 6.74278  Sterimol/L: 16.163 
 
 Surface and Volume Properties
  Accessible surface: 546.053  Positive charged surface: 277.521  Negative charged surface: 268.532  Volume: 295.75
  Hydrophobic surface: 374.205  Hydrophilic surface: 171.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.