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PUBCHEM-ZINC06187898

 MMsINC code: MMs03589108
Type: Neutral
Formula: C23H18N4O2S
SMILES:   S(=O)(=O)(\N=C(/C(C#N)c1[nH]c2c(n1)cccc2)\c1ccccc1)c1ccc(cc1
)C
InChI:   InChI=1/C23H18N4O2S/c1-16-11-13-18(14-12-16)30(28,29)27-22(17-7-3-2-4-8-17)19(15-24)23-25-20-9-5-6-10-21(20)26-23/h2-14,19H,1H3,(H,25,26)/b27-22-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.489 g/mol  logS: -6.63825  SlogP: 4.3567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103923  Sterimol/B1: 3.69622  Sterimol/B2: 5.00432  Sterimol/B3: 6.49747
  Sterimol/B4: 6.61864  Sterimol/L: 18.416 
 
 Surface and Volume Properties
  Accessible surface: 675.69  Positive charged surface: 333.022  Negative charged surface: 342.667  Volume: 379
  Hydrophobic surface: 546.064  Hydrophilic surface: 129.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.