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CHEMDIV-ZINC00236845

 MMsINC code: MMs00844977
Type: Neutral
Formula: C10H13NO3S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)C
InChI:   InChI=1/C10H13NO3S/c1-5-6(2)15-9(11-7(3)12)8(5)10(13)14-4/h1-4H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -2.41493  SlogP: 2.10994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518338  Sterimol/B1: 3.0441  Sterimol/B2: 3.04475  Sterimol/B3: 5.28967
  Sterimol/B4: 5.47308  Sterimol/L: 11.5933 
 
 Surface and Volume Properties
  Accessible surface: 440.304  Positive charged surface: 270.853  Negative charged surface: 169.451  Volume: 210
  Hydrophobic surface: 362.281  Hydrophilic surface: 78.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.