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NCID-ZINC01587642

 MMsINC code: MMs02243382
Type: Neutral
Formula: C10H13ClO3S
SMILES:   ClCCCOS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C10H13ClO3S/c1-9-3-5-10(6-4-9)15(12,13)14-8-2-7-11/h3-6H,2,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.73 g/mol  logS: -3.2211  SlogP: 2.32922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108301  Sterimol/B1: 2.79569  Sterimol/B2: 3.0771  Sterimol/B3: 4.02005
  Sterimol/B4: 6.48836  Sterimol/L: 13.9219 
 
 Surface and Volume Properties
  Accessible surface: 454.604  Positive charged surface: 219.872  Negative charged surface: 234.732  Volume: 215.5
  Hydrophobic surface: 308.684  Hydrophilic surface: 145.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.