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PUBCHEM-ZINC02978161

 MMsINC code: MMs02971740
Type: Neutral
Formula: C27H22N2OS2
SMILES:   S1\C(=C\c2c3c(n(c2)Cc2cc(ccc2)C)cccc3)\C(=O)N(Cc2ccccc2)C1=S
InChI:   InChI=1/C27H22N2OS2/c1-19-8-7-11-21(14-19)16-28-18-22(23-12-5-6-13-24(23)28)15-25-26(30)29(27(31)32-25)17-20-9-3-2-4-10-20/h2-15,18H,16-17H2,1H3/b25-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.618 g/mol  logS: -8.43158  SlogP: 6.93222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717185  Sterimol/B1: 3.69339  Sterimol/B2: 3.9359  Sterimol/B3: 4.16798
  Sterimol/B4: 8.67508  Sterimol/L: 16.9807 
 
 Surface and Volume Properties
  Accessible surface: 704.909  Positive charged surface: 349.565  Negative charged surface: 349.865  Volume: 435.5
  Hydrophobic surface: 561.718  Hydrophilic surface: 143.191
 
 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.