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NCID-ZINC05614350

 MMsINC code: MMs02480461
Type: Neutral
Formula: C31H25N5O2S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N=C2c3c(N(c4c2cccc4)c2ccccc2
)cccc3)cc1
InChI:   InChI=1/C31H25N5O2S/c1-21-20-22(2)33-31(32-21)35-39(37,38)25-18-16-23(17-19-25)34-30-26-12-6-8-14-28(26)36(24-10-4-3-5-11-24)29-15-9-7-13-27(29)30/h3-20H,1-2H3,(H,32,33,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.64 g/mol  logS: -9.09917  SlogP: 6.84654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605684  Sterimol/B1: 2.20932  Sterimol/B2: 5.06319  Sterimol/B3: 6.0192
  Sterimol/B4: 7.38728  Sterimol/L: 21.5889 
 
 Surface and Volume Properties
  Accessible surface: 794.23  Positive charged surface: 450.716  Negative charged surface: 343.513  Volume: 489.875
  Hydrophobic surface: 675.652  Hydrophilic surface: 118.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.