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ASINEX-ZINC00067973

MMsINC code: MMs00068446

Type: Neutral
Formula: C15H12N2OS
SMILES:   S(Cc1ccccc1)C=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C15H12N2OS/c18-14-12-8-4-5-9-13(12)16-15(17-14)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=22.2317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.34 g/mol  logS: -5.00719  SlogP: 3.6173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524013  Sterimol/B1: 3.61718  Sterimol/B2: 3.61814  Sterimol/B3: 4.31082
  Sterimol/B4: 4.91029  Sterimol/L: 16.1714 
 
 Surface and Volume Properties
  Accessible surface: 494.304  Positive charged surface: 265.094  Negative charged surface: 229.21  Volume: 253.875
  Hydrophobic surface: 375.365  Hydrophilic surface: 118.939
 
 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.