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CHEMDIV-ZINC00093618

 MMsINC code: MMs00832144
Type: Neutral
Formula: C10H13NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OCC)=O)C
InChI:   InChI=1/C10H13NO4S/c1-3-15-10(12)8-6-4-5-7-9(8)11-16(2,13)14/h4-7,11H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.283 g/mol  logS: -1.9318  SlogP: 1.2348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858073  Sterimol/B1: 3.01707  Sterimol/B2: 3.16163  Sterimol/B3: 4.60682
  Sterimol/B4: 5.70071  Sterimol/L: 12.8228 
 
 Surface and Volume Properties
  Accessible surface: 442.082  Positive charged surface: 255.374  Negative charged surface: 186.707  Volume: 212.25
  Hydrophobic surface: 312.3  Hydrophilic surface: 129.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.