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PUBCHEM-ZINC05977149

 MMsINC code: MMs03472569
Type: Neutral
Formula: C11H12N2O3S
SMILES:   s1ccc(C(OC(C)C)=O)c1NC(=O)CC#N
InChI:   InChI=1/C11H12N2O3S/c1-7(2)16-11(15)8-4-6-17-10(8)13-9(14)3-5-12/h4,6-7H,3H2,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.294 g/mol  logS: -2.84742  SlogP: 2.16548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520765  Sterimol/B1: 2.48042  Sterimol/B2: 3.35354  Sterimol/B3: 4.17056
  Sterimol/B4: 6.33509  Sterimol/L: 15.175 
 
 Surface and Volume Properties
  Accessible surface: 485.441  Positive charged surface: 275.093  Negative charged surface: 210.348  Volume: 228.625
  Hydrophobic surface: 300.73  Hydrophilic surface: 184.711
 
 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.