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IBS-ZINC00550701

 MMsINC code: MMs01753986
Type: Neutral
Formula: C16H14N4O2S
SMILES:   Sc1nnc(n1\N=C\c1ccc(O)cc1O)-c1ccccc1C
InChI:   InChI=1/C16H14N4O2S/c1-10-4-2-3-5-13(10)15-18-19-16(23)20(15)17-9-11-6-7-12(21)8-14(11)22/h2-9,21-22H,1H3,(H,19,23)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.38 g/mol  logS: -5.93993  SlogP: 2.83562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894249  Sterimol/B1: 3.73533  Sterimol/B2: 3.98883  Sterimol/B3: 5.66862
  Sterimol/B4: 6.60266  Sterimol/L: 15.1898 
 
 Surface and Volume Properties
  Accessible surface: 549.882  Positive charged surface: 293.863  Negative charged surface: 256.019  Volume: 294
  Hydrophobic surface: 371.398  Hydrophilic surface: 178.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.