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CHEMDIV-ZINC02944821

 MMsINC code: MMs00896279
Type: Neutral
Formula: C10H11ClO2S
SMILES:   Clc1ccc(cc1)CSCCC(O)=O
InChI:   InChI=1/C10H11ClO2S/c11-9-3-1-8(2-4-9)7-14-6-5-10(12)13/h1-4H,5-7H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.715 g/mol  logS: -2.96237  SlogP: 3.3143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509558  Sterimol/B1: 2.42064  Sterimol/B2: 2.82159  Sterimol/B3: 3.30732
  Sterimol/B4: 4.81697  Sterimol/L: 16.191 
 
 Surface and Volume Properties
  Accessible surface: 445.482  Positive charged surface: 229.552  Negative charged surface: 215.931  Volume: 205.375
  Hydrophobic surface: 311.274  Hydrophilic surface: 134.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00896280
CHEMDIV-ZINC02944821