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ASINEX-ZINC00830076

 MMsINC code: MMs00185077
Type: Neutral
Formula: C21H16N2O2S
SMILES:   s1c2c(nc1-c1ccc(NC(=O)c3ccccc3C)cc1O)cccc2
InChI:   InChI=1/C21H16N2O2S/c1-13-6-2-3-7-15(13)20(25)22-14-10-11-16(18(24)12-14)21-23-17-8-4-5-9-19(17)26-21/h2-12,24H,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.437 g/mol  logS: -6.83761  SlogP: 5.22962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105947  Sterimol/B1: 2.21145  Sterimol/B2: 2.53408  Sterimol/B3: 3.59875
  Sterimol/B4: 6.41097  Sterimol/L: 20.3599 
 
 Surface and Volume Properties
  Accessible surface: 607.248  Positive charged surface: 336.62  Negative charged surface: 270.629  Volume: 333
  Hydrophobic surface: 521.133  Hydrophilic surface: 86.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.