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PUBCHEM-ZINC00258304

 MMsINC code: MMs02646941
Type: Neutral
Formula: C8H9NO3S
SMILES:   s1cccc1C(=O)NCCC(O)=O
InChI:   InChI=1/C8H9NO3S/c10-7(11)3-4-9-8(12)6-2-1-5-13-6/h1-2,5H,3-4H2,(H,9,12)(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.31779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.23 g/mol  logS: -1.21544  SlogP: 0.9526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126441  Sterimol/B1: 2.37445  Sterimol/B2: 2.37611  Sterimol/B3: 3.62633
  Sterimol/B4: 3.81421  Sterimol/L: 14.2206 
 
 Surface and Volume Properties
  Accessible surface: 394.107  Positive charged surface: 203.144  Negative charged surface: 190.963  Volume: 174.875
  Hydrophobic surface: 247.45  Hydrophilic surface: 146.657
 
 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


MMs02646942
PUBCHEM-ZINC00258304