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PUBCHEM-ZINC06089217

 MMsINC code: MMs03535114
Type: Neutral
Formula: C27H23N3OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2CC)cccc3)\C(=O)N(C)/C/1=N\c1ccc(cc1)\C=C\
c1ccccc1
InChI:   InChI=1/C27H23N3OS2/c1-3-30-22-11-7-8-12-23(22)32-26(30)24-25(31)29(2)27(33-24)28-21-17-15-20(16-18-21)14-13-19-9-5-4-6-10-19/h4-18H,3H2,1-2H3/b14-13+,26-24-,28-27-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.633 g/mol  logS: -8.75458  SlogP: 6.851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299203  Sterimol/B1: 2.31695  Sterimol/B2: 4.98046  Sterimol/B3: 5.06736
  Sterimol/B4: 8.14104  Sterimol/L: 21.6012 
 
 Surface and Volume Properties
  Accessible surface: 752.488  Positive charged surface: 423.608  Negative charged surface: 328.88  Volume: 445
  Hydrophobic surface: 633.945  Hydrophilic surface: 118.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.