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NANOSIN-ZINC01508586

 MMsINC code: MMs02195881
Type: Neutral
Formula: C13H11N3O2S
SMILES:   s1cc(nc1)-c1c[nH]nc1-c1c(O)cc(cc1O)C
InChI:   InChI=1/C13H11N3O2S/c1-7-2-10(17)12(11(18)3-7)13-8(4-15-16-13)9-5-19-6-14-9/h2-6,17-18H,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.316 g/mol  logS: -3.23093  SlogP: 2.91982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116095  Sterimol/B1: 3.25885  Sterimol/B2: 3.98637  Sterimol/B3: 5.0772
  Sterimol/B4: 5.20109  Sterimol/L: 12.3775 
 
 Surface and Volume Properties
  Accessible surface: 464.051  Positive charged surface: 270.999  Negative charged surface: 189.681  Volume: 241
  Hydrophobic surface: 277.419  Hydrophilic surface: 186.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.