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NCID-ZINC01751386

 MMsINC code: MMs02362250
Type: Neutral
Formula: C10H13NO2S
SMILES:   S(C)c1ccc(NC(OCC)=O)cc1
InChI:   InChI=1/C10H13NO2S/c1-3-13-10(12)11-8-4-6-9(14-2)7-5-8/h4-7H,3H2,1-2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.285 g/mol  logS: -3.0124  SlogP: 2.9769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192405  Sterimol/B1: 2.56586  Sterimol/B2: 2.92168  Sterimol/B3: 3.01176
  Sterimol/B4: 4.95665  Sterimol/L: 15.2079 
 
 Surface and Volume Properties
  Accessible surface: 439.218  Positive charged surface: 266.803  Negative charged surface: 172.415  Volume: 204.875
  Hydrophobic surface: 312.46  Hydrophilic surface: 126.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.