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NCID-ZINC01671778

 MMsINC code: MMs02307875
Type: Neutral
Formula: C10H13NO2S
SMILES:   S(CCCC)c1nccc(c1)C(O)=O
InChI:   InChI=1/C10H13NO2S/c1-2-3-6-14-9-7-8(10(12)13)4-5-11-9/h4-5,7H,2-3,6H2,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.285 g/mol  logS: -2.473  SlogP: 2.672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01538  Sterimol/B1: 2.37525  Sterimol/B2: 2.37624  Sterimol/B3: 3.6031
  Sterimol/B4: 4.53874  Sterimol/L: 15.8746 
 
 Surface and Volume Properties
  Accessible surface: 441.328  Positive charged surface: 294.445  Negative charged surface: 146.882  Volume: 204.75
  Hydrophobic surface: 275.584  Hydrophilic surface: 165.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02307876
NCID-ZINC01671778