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MAYBRIDGE-ZINC03045719

 MMsINC code: MMs02159908
Type: Ionized
Formula: C16H13ClNO2S2-
SMILES:   Clc1ccc(cc1)-c1c(C#N)c(sc1C(=O)[O-])SC(CC)C
InChI:   InChI=1/C16H14ClNO2S2/c1-3-9(2)21-16-12(8-18)13(14(22-16)15(19)20)10-4-6-11(17)7-5-10/h4-7,9H,3H2,1-2H3,(H,19,20)/p-1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.87 g/mol  logS: -7.12185  SlogP: 4.19428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910845  Sterimol/B1: 3.07945  Sterimol/B2: 4.40689  Sterimol/B3: 4.42657
  Sterimol/B4: 5.66879  Sterimol/L: 17.2104 
 
 Surface and Volume Properties
  Accessible surface: 570.307  Positive charged surface: 238.726  Negative charged surface: 331.582  Volume: 309.75
  Hydrophobic surface: 376.938  Hydrophilic surface: 193.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02159907
MAYBRIDGE-ZINC03045719