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PUBCHEM-ZINC05491168

 MMsINC code: MMs03285556
Type: Neutral
Formula: C26H21N3S
SMILES:   S(C(n1nnc2c1cccc2)Cc1ccccc1-c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H21N3S/c1-3-11-20(12-4-1)23-16-8-7-13-21(23)19-26(30-22-14-5-2-6-15-22)29-25-18-10-9-17-24(25)27-28-29/h1-18,26H,19H2/t26-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.541 g/mol  logS: -8.00289  SlogP: 6.72737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145951  Sterimol/B1: 2.67432  Sterimol/B2: 4.41576  Sterimol/B3: 5.68374
  Sterimol/B4: 7.49415  Sterimol/L: 15.5654 
 
 Surface and Volume Properties
  Accessible surface: 674.516  Positive charged surface: 338.375  Negative charged surface: 332.878  Volume: 400
  Hydrophobic surface: 607.631  Hydrophilic surface: 66.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.