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MAYBRIDGE-ZINC00088140

 MMsINC code: MMs02129754
Type: Neutral
Formula: C17H12N2OS
SMILES:   s1ccnc1NC(=O)c1c-2c(Cc3c-2cccc3)ccc1
InChI:   InChI=1/C17H12N2OS/c20-16(19-17-18-8-9-21-17)14-7-3-5-12-10-11-4-1-2-6-13(11)15(12)14/h1-9H,10H2,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.362 g/mol  logS: -5.7235  SlogP: 3.96657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265185  Sterimol/B1: 2.47975  Sterimol/B2: 2.5567  Sterimol/B3: 3.2108
  Sterimol/B4: 9.34943  Sterimol/L: 14.0443 
 
 Surface and Volume Properties
  Accessible surface: 499.875  Positive charged surface: 278.15  Negative charged surface: 210.637  Volume: 270.375
  Hydrophobic surface: 438.314  Hydrophilic surface: 61.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.