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CHEMSTAR-ZINC04083720

 MMsINC code: MMs01100927
Type: Neutral
Formula: C26H23N3OS2
SMILES:   S\1\C(=C\2/Sc3c(N/2C)cccc3)\C(=O)N(/C/1=N/C(C)c1ccccc1)c1cc(
ccc1)C
InChI:   InChI=1/C26H23N3OS2/c1-17-10-9-13-20(16-17)29-24(30)23(25-28(3)21-14-7-8-15-22(21)31-25)32-26(29)27-18(2)19-11-5-4-6-12-19/h4-16,18H,1-3H3/b25-23-,27-26-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.622 g/mol  logS: -8.12222  SlogP: 6.69872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113495  Sterimol/B1: 2.52167  Sterimol/B2: 2.64125  Sterimol/B3: 6.41589
  Sterimol/B4: 10.4208  Sterimol/L: 17.9812 
 
 Surface and Volume Properties
  Accessible surface: 737.238  Positive charged surface: 425.643  Negative charged surface: 311.595  Volume: 436
  Hydrophobic surface: 630.508  Hydrophilic surface: 106.73
 
 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.