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IBS-ZINC00522034

 MMsINC code: MMs01745265
Type: Neutral
Formula: C16H18N4O2S
SMILES:   S1CCN(CC1)c1ncnc2c1[nH]c1cc(OC)c(OC)cc12
InChI:   InChI=1/C16H18N4O2S/c1-21-12-7-10-11(8-13(12)22-2)19-15-14(10)17-9-18-16(15)20-3-5-23-6-4-20/h7-9,19H,3-6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.412 g/mol  logS: -3.87327  SlogP: 2.6815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281741  Sterimol/B1: 3.14022  Sterimol/B2: 3.35081  Sterimol/B3: 3.59922
  Sterimol/B4: 7.567  Sterimol/L: 15.922 
 
 Surface and Volume Properties
  Accessible surface: 559.825  Positive charged surface: 432.819  Negative charged surface: 120.756  Volume: 301
  Hydrophobic surface: 410.991  Hydrophilic surface: 148.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.