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ASINEX-ZINC04968003

 MMsINC code: MMs00416869
Type: Neutral
Formula: C21H21N7OS
SMILES:   S(CC(=O)Nc1c(n[nH]c1C)C)c1nc(nc2n(ncc12)-c1ccccc1)C1CC1
InChI:   InChI=1/C21H21N7OS/c1-12-18(13(2)27-26-12)23-17(29)11-30-21-16-10-22-28(15-6-4-3-5-7-15)20(16)24-19(25-21)14-8-9-14/h3-7,10,14H,8-9,11H2,1-2H3,(H,23,29)(H,26,27)

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Potential Energy
Epot(MMFF94)=122.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.513 g/mol  logS: -5.73853  SlogP: 3.76364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593058  Sterimol/B1: 2.34001  Sterimol/B2: 5.49089  Sterimol/B3: 5.63957
  Sterimol/B4: 6.80151  Sterimol/L: 20.5508 
 
 Surface and Volume Properties
  Accessible surface: 712.411  Positive charged surface: 427.496  Negative charged surface: 279.705  Volume: 391.875
  Hydrophobic surface: 503.847  Hydrophilic surface: 208.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.