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PUBCHEM-ZINC06252614

 MMsINC code: MMs03639951
Type: Neutral
Formula: C22H13Cl2NOS
SMILES:   Clc1c2c(sc1C(=O)Nc1cc3Cc4c(-c3cc1)cccc4)cc(Cl)cc2
InChI:   InChI=1/C22H13Cl2NOS/c23-14-5-7-18-19(11-14)27-21(20(18)24)22(26)25-15-6-8-17-13(10-15)9-12-3-1-2-4-16(12)17/h1-8,10-11H,9H2,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.324 g/mol  logS: -9.37406  SlogP: 7.03157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102292  Sterimol/B1: 2.87197  Sterimol/B2: 3.2977  Sterimol/B3: 3.54756
  Sterimol/B4: 5.36998  Sterimol/L: 21.2023 
 
 Surface and Volume Properties
  Accessible surface: 635.415  Positive charged surface: 265.688  Negative charged surface: 352.69  Volume: 354
  Hydrophobic surface: 602.707  Hydrophilic surface: 32.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.