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IFLAB-ZINC04056632

 MMsINC code: MMs02009525
Type: Neutral
Formula: C10H8N2O3S2
SMILES:   S1CC(=O)N(NC(=O)c2ccccc2O)C1=S
InChI:   InChI=1/C10H8N2O3S2/c13-7-4-2-1-3-6(7)9(15)11-12-8(14)5-17-10(12)16/h1-4,13H,5H2,(H,11,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.317 g/mol  logS: -4.18483  SlogP: 0.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784929  Sterimol/B1: 2.51704  Sterimol/B2: 3.60059  Sterimol/B3: 5.16995
  Sterimol/B4: 5.73645  Sterimol/L: 13.3687 
 
 Surface and Volume Properties
  Accessible surface: 444.68  Positive charged surface: 197.02  Negative charged surface: 247.66  Volume: 218
  Hydrophobic surface: 215.023  Hydrophilic surface: 229.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.