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ASINEX-ZINC05002207

 MMsINC code: MMs00431522
Type: Neutral
Formula: C16H11ClN2OS2
SMILES:   Clc1ccc(cc1)C1SCC(=O)N1c1sc2c(n1)cccc2
InChI:   InChI=1/C16H11ClN2OS2/c17-11-7-5-10(6-8-11)15-19(14(20)9-21-15)16-18-12-3-1-2-4-13(12)22-16/h1-8,15H,9H2/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.862 g/mol  logS: -6.29147  SlogP: 4.8238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10687  Sterimol/B1: 3.53812  Sterimol/B2: 3.75928  Sterimol/B3: 5.54859
  Sterimol/B4: 6.80076  Sterimol/L: 13.0177 
 
 Surface and Volume Properties
  Accessible surface: 530.971  Positive charged surface: 251.234  Negative charged surface: 279.737  Volume: 290.125
  Hydrophobic surface: 435.107  Hydrophilic surface: 95.864
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.