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PUBCHEM-ZINC00400023

 MMsINC code: MMs02675367
Type: Neutral
Formula: C19H13NOS
SMILES:   s1c2cc(NC(=O)c3ccccc3)ccc2c2c1cccc2
InChI:   InChI=1/C19H13NOS/c21-19(13-6-2-1-3-7-13)20-14-10-11-16-15-8-4-5-9-17(15)22-18(16)12-14/h1-12H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.385 g/mol  logS: -6.70198  SlogP: 5.3068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00895955  Sterimol/B1: 2.49598  Sterimol/B2: 2.74022  Sterimol/B3: 3.90068
  Sterimol/B4: 4.30739  Sterimol/L: 18.4918 
 
 Surface and Volume Properties
  Accessible surface: 535.529  Positive charged surface: 256.883  Negative charged surface: 268.477  Volume: 286.25
  Hydrophobic surface: 499.526  Hydrophilic surface: 36.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.