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PUBCHEM-ZINC06057512

 MMsINC code: MMs03517030
Type: Neutral
Formula: C10H7IN2O2S
SMILES:   Ic1cc(ccc1O)\C=C\1/SC(=NC/1=O)N
InChI:   InChI=1/C10H7IN2O2S/c11-6-3-5(1-2-7(6)14)4-8-9(15)13-10(12)16-8/h1-4,14H,(H2,12,13,15)/b8-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.148 g/mol  logS: -3.92099  SlogP: 1.9258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161113  Sterimol/B1: 2.097  Sterimol/B2: 3.31635  Sterimol/B3: 3.57595
  Sterimol/B4: 5.17068  Sterimol/L: 14.34 
 
 Surface and Volume Properties
  Accessible surface: 443.351  Positive charged surface: 189.983  Negative charged surface: 253.368  Volume: 219.875
  Hydrophobic surface: 221.567  Hydrophilic surface: 221.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.