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ALFAAESAR-ZINC01706911

 MMsINC code: MMs00022018
Type: Neutral
Formula: C10H7ClO3S
SMILES:   Clc1c2c(cccc2S(O)(=O)=O)ccc1
InChI:   InChI=1/C10H7ClO3S/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14/h1-6H,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=95.2212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.682 g/mol  logS: -4.04712  SlogP: 2.1742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267234  Sterimol/B1: 2.53088  Sterimol/B2: 3.02009  Sterimol/B3: 3.09658
  Sterimol/B4: 7.32481  Sterimol/L: 11.2312 
 
 Surface and Volume Properties
  Accessible surface: 371.862  Positive charged surface: 150.748  Negative charged surface: 211.027  Volume: 187.5
  Hydrophobic surface: 272.478  Hydrophilic surface: 99.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00022019
ALFAAESAR-ZINC01706911