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PUBCHEM-ZINC00503095

 MMsINC code: MMs02694117
Type: Neutral
Formula: C11H12N2O2S
SMILES:   S=C(Nc1ccccc1O)NC(=O)C1CC1
InChI:   InChI=1/C11H12N2O2S/c14-9-4-2-1-3-8(9)12-11(16)13-10(15)7-5-6-7/h1-4,7,14H,5-6H2,(H2,12,13,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.295 g/mol  logS: -2.99737  SlogP: 1.6152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392497  Sterimol/B1: 2.52639  Sterimol/B2: 2.85557  Sterimol/B3: 3.23207
  Sterimol/B4: 5.76191  Sterimol/L: 14.6657 
 
 Surface and Volume Properties
  Accessible surface: 449.819  Positive charged surface: 263.503  Negative charged surface: 186.316  Volume: 217.5
  Hydrophobic surface: 253.211  Hydrophilic surface: 196.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.