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NCID-ZINC01579484

 MMsINC code: MMs02237281
Type: Neutral
Formula: C9H11NO2S2
SMILES:   S(SCCN)c1ccccc1C(O)=O
InChI:   InChI=1/C9H11NO2S2/c10-5-6-13-14-8-4-2-1-3-7(8)9(11)12/h1-4H,5-6,10H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.324 g/mol  logS: -3.17084  SlogP: 2.0838  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0865959  Sterimol/B1: 2.70415  Sterimol/B2: 3.13144  Sterimol/B3: 4.57973
  Sterimol/B4: 6.45608  Sterimol/L: 11.7578 
 
 Surface and Volume Properties
  Accessible surface: 417.993  Positive charged surface: 245.222  Negative charged surface: 172.771  Volume: 202.375
  Hydrophobic surface: 229.744  Hydrophilic surface: 188.249
 
 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: no related molecules available.