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CHEMDIV-ZINC00191854

 MMsINC code: MMs00837500
Type: Neutral
Formula: C16H13N3O2S
SMILES:   S(C)c1nc(nc(n1)-c1ccccc1O)-c1ccccc1O
InChI:   InChI=1/C16H13N3O2S/c1-22-16-18-14(10-6-2-4-8-12(10)20)17-15(19-16)11-7-3-5-9-13(11)21/h2-9,20-21H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.365 g/mol  logS: -6.72076  SlogP: 3.3387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00724282  Sterimol/B1: 2.3676  Sterimol/B2: 2.38258  Sterimol/B3: 2.51896
  Sterimol/B4: 9.64701  Sterimol/L: 14.7642 
 
 Surface and Volume Properties
  Accessible surface: 523.188  Positive charged surface: 279.567  Negative charged surface: 232.537  Volume: 284.25
  Hydrophobic surface: 380.343  Hydrophilic surface: 142.845
 
 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.