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PUBCHEM-ZINC05602258

 MMsINC code: MMs03321096
Type: Neutral
Formula: C11H12N2O2S
SMILES:   S\1\C(=C\c2oc(cc2)C)\C(=O)N(C)/C/1=N\C
InChI:   InChI=1/C11H12N2O2S/c1-7-4-5-8(15-7)6-9-10(14)13(3)11(12-2)16-9/h4-6H,1-3H3/b9-6+,12-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.295 g/mol  logS: -3.1444  SlogP: 2.11992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191078  Sterimol/B1: 2.54293  Sterimol/B2: 2.71556  Sterimol/B3: 2.93234
  Sterimol/B4: 6.03778  Sterimol/L: 14.2702 
 
 Surface and Volume Properties
  Accessible surface: 451.791  Positive charged surface: 311.327  Negative charged surface: 140.464  Volume: 218.625
  Hydrophobic surface: 378.742  Hydrophilic surface: 73.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.