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NCID-ZINC01693990

 MMsINC code: MMs02325349
Type: Neutral
Formula: C8H11NO2S
SMILES:   [S-]c1c(CO)c(c[nH+]c1C)CO
InChI:   InChI=1/C8H11NO2S/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.247 g/mol  logS: -1.10956  SlogP: 0.23232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567688  Sterimol/B1: 2.61465  Sterimol/B2: 2.77458  Sterimol/B3: 4.14118
  Sterimol/B4: 4.87337  Sterimol/L: 10.111 
 
 Surface and Volume Properties
  Accessible surface: 363.574  Positive charged surface: 244.597  Negative charged surface: 118.977  Volume: 170.5
  Hydrophobic surface: 152.541  Hydrophilic surface: 211.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  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: no related molecules available.