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PUBCHEM-ZINC03005968

 MMsINC code: MMs02978611
Type: Neutral
Formula: C19H19ClN2OS2
SMILES:   Clc1cc(NC(=S)N(C(C)c2sccc2)Cc2occc2)c(cc1)C
InChI:   InChI=1/C19H19ClN2OS2/c1-13-7-8-15(20)11-17(13)21-19(24)22(12-16-5-3-9-23-16)14(2)18-6-4-10-25-18/h3-11,14H,12H2,1-2H3,(H,21,24)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.959 g/mol  logS: -7.09179  SlogP: 6.62502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106089  Sterimol/B1: 3.60662  Sterimol/B2: 4.562  Sterimol/B3: 5.56631
  Sterimol/B4: 7.95619  Sterimol/L: 14.2381 
 
 Surface and Volume Properties
  Accessible surface: 602.785  Positive charged surface: 263.402  Negative charged surface: 339.383  Volume: 356.375
  Hydrophobic surface: 532.064  Hydrophilic surface: 70.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.