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ENAMINE-ZINC04218842

 MMsINC code: MMs01535888
Type: Neutral
Formula: C10H11N3OS2
SMILES:   s1c(nnc1S)NCc1ccc(OC)cc1
InChI:   InChI=1/C10H11N3OS2/c1-14-8-4-2-7(3-5-8)6-11-9-12-13-10(15)16-9/h2-5H,6H2,1H3,(H,11,12)(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.35 g/mol  logS: -4.55755  SlogP: 2.7139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425214  Sterimol/B1: 2.63632  Sterimol/B2: 3.15128  Sterimol/B3: 3.64659
  Sterimol/B4: 4.68569  Sterimol/L: 17.2264 
 
 Surface and Volume Properties
  Accessible surface: 477.596  Positive charged surface: 258.547  Negative charged surface: 219.05  Volume: 225.5
  Hydrophobic surface: 322.052  Hydrophilic surface: 155.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.