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MAYBRIDGE-ZINC00142763

 MMsINC code: MMs02139908
Type: Neutral
Formula: C9H12Cl2NS2+
SMILES:   Clc1sc(Cl)cc1C[NH+]1CCSCC1
InChI:   InChI=1/C9H11Cl2NS2/c10-8-5-7(9(11)14-8)6-12-1-3-13-4-2-12/h5H,1-4,6H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.24 g/mol  logS: -4.11751  SlogP: 2.453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183107  Sterimol/B1: 2.54547  Sterimol/B2: 3.63195  Sterimol/B3: 4.37883
  Sterimol/B4: 5.32075  Sterimol/L: 13.1902 
 
 Surface and Volume Properties
  Accessible surface: 433.644  Positive charged surface: 205.609  Negative charged surface: 228.036  Volume: 223.625
  Hydrophobic surface: 371.081  Hydrophilic surface: 62.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs02139909
MAYBRIDGE-ZINC00142763