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CHEMBRIDGE-ZINC01191364

 MMsINC code: MMs00684798
Type: Neutral
Formula: C22H20N6O2S
SMILES:   S(CC)c1nc2OC(Nc3c(-c2nn1)cccc3)c1c(nn(c1O)-c1ccccc1)C
InChI:   InChI=1/C22H20N6O2S/c1-3-31-22-24-20-18(25-26-22)15-11-7-8-12-16(15)23-19(30-20)17-13(2)27-28(21(17)29)14-9-5-4-6-10-14/h4-12,19,23,29H,3H2,1-2H3/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.508 g/mol  logS: -6.52571  SlogP: 4.44892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930664  Sterimol/B1: 2.64553  Sterimol/B2: 5.38076  Sterimol/B3: 5.49751
  Sterimol/B4: 7.02113  Sterimol/L: 19.8117 
 
 Surface and Volume Properties
  Accessible surface: 689.008  Positive charged surface: 400.606  Negative charged surface: 286.449  Volume: 393.125
  Hydrophobic surface: 504.008  Hydrophilic surface: 185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.