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ASINEX-ZINC00708298

 MMsINC code: MMs00150756
Type: Neutral
Formula: C21H16N2O3S2
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChI:   InChI=1/C21H16N2O3S2/c22-13-18-17-7-4-8-19(17)27-21(18)23-20(24)14-9-11-16(12-10-14)28(25,26)15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,7-8H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -6.20895  SlogP: 4.19352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563914  Sterimol/B1: 2.3932  Sterimol/B2: 4.3166  Sterimol/B3: 5.28333
  Sterimol/B4: 6.51628  Sterimol/L: 19.1965 
 
 Surface and Volume Properties
  Accessible surface: 653.359  Positive charged surface: 333.513  Negative charged surface: 319.846  Volume: 361.625
  Hydrophobic surface: 494.05  Hydrophilic surface: 159.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.