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PUBCHEM-ZINC00339644

 MMsINC code: MMs02658912
Type: Neutral
Formula: C9H8ClNO2S
SMILES:   ClC(C#N)CS(=O)(=O)c1ccccc1
InChI:   InChI=1/C9H8ClNO2S/c10-8(6-11)7-14(12,13)9-4-2-1-3-5-9/h1-5,8H,7H2/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.687 g/mol  logS: -2.66822  SlogP: 2.01118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115841  Sterimol/B1: 3.49525  Sterimol/B2: 3.60918  Sterimol/B3: 3.6422
  Sterimol/B4: 4.21207  Sterimol/L: 12.6967 
 
 Surface and Volume Properties
  Accessible surface: 401.264  Positive charged surface: 160.745  Negative charged surface: 240.519  Volume: 189.125
  Hydrophobic surface: 223.371  Hydrophilic surface: 177.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.