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PUBCHEM-ZINC06068578

 MMsINC code: MMs03521444
Type: Neutral
Formula: C10H9ClNO2S+
SMILES:   Clc1cc2sc([n+](c2cc1)CC(O)=O)C
InChI:   InChI=1/C10H8ClNO2S/c1-6-12(5-10(13)14)8-3-2-7(11)4-9(8)15-6/h2-4H,5H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=38.0208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.706 g/mol  logS: -2.66203  SlogP: 2.50162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808561  Sterimol/B1: 2.69163  Sterimol/B2: 2.78925  Sterimol/B3: 3.51485
  Sterimol/B4: 6.17633  Sterimol/L: 11.9321 
 
 Surface and Volume Properties
  Accessible surface: 409.388  Positive charged surface: 185.527  Negative charged surface: 223.861  Volume: 202.125
  Hydrophobic surface: 309.673  Hydrophilic surface: 99.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs03521445
PUBCHEM-ZINC06068578