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NANOSIN-ZINC01508804

 MMsINC code: MMs02195973
Type: Neutral
Formula: C19H15N3O3S
SMILES:   s1cc(nc1C)-c1cnn(c1-c1ccc(O)c(O)c1O)-c1ccccc1
InChI:   InChI=1/C19H15N3O3S/c1-11-21-15(10-26-11)14-9-20-22(12-5-3-2-4-6-12)17(14)13-7-8-16(23)19(25)18(13)24/h2-10,23-25H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.413 g/mol  logS: -4.10522  SlogP: 4.08802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128109  Sterimol/B1: 3.69304  Sterimol/B2: 4.10671  Sterimol/B3: 5.94287
  Sterimol/B4: 6.01994  Sterimol/L: 14.8526 
 
 Surface and Volume Properties
  Accessible surface: 566.062  Positive charged surface: 318.554  Negative charged surface: 244.399  Volume: 326.375
  Hydrophobic surface: 421.989  Hydrophilic surface: 144.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.