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ASINEX-ZINC00796586

 MMsINC code: MMs00167975
Type: Neutral
Formula: C22H23N5O2S
SMILES:   S(C(CC)C(=O)Nc1ccccc1OC)c1nc2n(c3c(c2nn1)cccc3)CC
InChI:   InChI=1/C22H23N5O2S/c1-4-18(21(28)23-15-11-7-9-13-17(15)29-3)30-22-24-20-19(25-26-22)14-10-6-8-12-16(14)27(20)5-2/h6-13,18H,4-5H2,1-3H3,(H,23,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.525 g/mol  logS: -7.57059  SlogP: 4.7838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116205  Sterimol/B1: 2.31699  Sterimol/B2: 3.16311  Sterimol/B3: 6.64543
  Sterimol/B4: 10.825  Sterimol/L: 15.5875 
 
 Surface and Volume Properties
  Accessible surface: 715.842  Positive charged surface: 451.386  Negative charged surface: 258.822  Volume: 396.875
  Hydrophobic surface: 571.529  Hydrophilic surface: 144.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.