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IBS-ZINC00432226

 MMsINC code: MMs01735999
Type: Neutral
Formula: C11H8N2O3S
SMILES:   S=C1NC(=O)C(=Cc2cc(O)ccc2)C(=O)N1
InChI:   InChI=1/C11H8N2O3S/c14-7-3-1-2-6(4-7)5-8-9(15)12-11(17)13-10(8)16/h1-5,14H,(H2,12,13,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.262 g/mol  logS: -3.70243  SlogP: 0.3065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549023  Sterimol/B1: 2.18075  Sterimol/B2: 2.45715  Sterimol/B3: 3.80631
  Sterimol/B4: 5.63635  Sterimol/L: 13.9323 
 
 Surface and Volume Properties
  Accessible surface: 427.082  Positive charged surface: 213.738  Negative charged surface: 213.343  Volume: 208
  Hydrophobic surface: 170.72  Hydrophilic surface: 256.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.