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IBS-ZINC05462129

 MMsINC code: MMs01950862
Type: Neutral
Formula: C13H12N6O2S
SMILES:   Sc1nnc(n1\N=C\c1ccc(O)cc1O)-c1[nH]nc(c1)C
InChI:   InChI=1/C13H12N6O2S/c1-7-4-10(16-15-7)12-17-18-13(22)19(12)14-6-8-2-3-9(20)5-11(8)21/h2-6,20-21H,1H3,(H,15,16)(H,18,22)/b14-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.345 g/mol  logS: -4.18424  SlogP: 1.55872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100557  Sterimol/B1: 2.25188  Sterimol/B2: 3.71314  Sterimol/B3: 3.97311
  Sterimol/B4: 9.38732  Sterimol/L: 15.102 
 
 Surface and Volume Properties
  Accessible surface: 543.763  Positive charged surface: 286.916  Negative charged surface: 256.848  Volume: 274
  Hydrophobic surface: 313.304  Hydrophilic surface: 230.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.