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CHEMDIV-ZINC04016060

 MMsINC code: MMs00922854
Type: Neutral
Formula: C21H18N2O3S
SMILES:   S(O)(=O)(=O)c1ccc(N2N=C(CC2c2ccccc2)c2ccccc2)cc1
InChI:   InChI=1/C21H18N2O3S/c24-27(25,26)19-13-11-18(12-14-19)23-21(17-9-5-2-6-10-17)15-20(22-23)16-7-3-1-4-8-16/h1-14,21H,15H2,(H,24,25,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.452 g/mol  logS: -5.23002  SlogP: 3.8188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832446  Sterimol/B1: 2.5281  Sterimol/B2: 3.15629  Sterimol/B3: 4.91607
  Sterimol/B4: 9.28721  Sterimol/L: 16.8285 
 
 Surface and Volume Properties
  Accessible surface: 629.175  Positive charged surface: 316.278  Negative charged surface: 312.897  Volume: 347.375
  Hydrophobic surface: 497.448  Hydrophilic surface: 131.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00922855
CHEMDIV-ZINC04016060