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ASINEX-ZINC00651804

 MMsINC code: MMs00145657
Type: Neutral
Formula: C17H13Cl2NOS
SMILES:   Clc1c2c(sc1C(=O)Nc1c(cccc1C)C)cccc2Cl
InChI:   InChI=1/C17H13Cl2NOS/c1-9-5-3-6-10(2)15(9)20-17(21)16-14(19)13-11(18)7-4-8-12(13)22-16/h3-8H,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.269 g/mol  logS: -6.79774  SlogP: 6.07724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477034  Sterimol/B1: 2.13041  Sterimol/B2: 2.19254  Sterimol/B3: 4.80895
  Sterimol/B4: 6.83194  Sterimol/L: 16.0819 
 
 Surface and Volume Properties
  Accessible surface: 533  Positive charged surface: 236.976  Negative charged surface: 291.103  Volume: 302
  Hydrophobic surface: 514.07  Hydrophilic surface: 18.93
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.