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NCID-ZINC01692641

 MMsINC code: MMs02324276
Type: Neutral
Formula: C8H9ClO2S
SMILES:   ClC(S(=O)(=O)c1ccccc1)C
InChI:   InChI=1/C8H9ClO2S/c1-7(9)12(10,11)8-5-3-2-4-6-8/h2-7H,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.677 g/mol  logS: -2.49879  SlogP: 2.465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978401  Sterimol/B1: 3.19616  Sterimol/B2: 3.62968  Sterimol/B3: 3.65851
  Sterimol/B4: 3.82364  Sterimol/L: 11.3385 
 
 Surface and Volume Properties
  Accessible surface: 360.045  Positive charged surface: 161.528  Negative charged surface: 198.517  Volume: 172.125
  Hydrophobic surface: 232.722  Hydrophilic surface: 127.323
 
 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.