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ASINEX-ZINC04125495

 MMsINC code: MMs00305959
Type: Neutral
Formula: C19H23N5O4S
SMILES:   S(CC(=O)Nc1cc(C)c(NC(=O)CC)cc1)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C19H23N5O4S/c1-4-15(25)23-14-7-6-12(8-11(14)3)22-16(26)10-29-19-21-9-13(17(20)24-19)18(27)28-5-2/h6-9H,4-5,10H2,1-3H3,(H,22,26)(H,23,25)(H2,20,21,24)

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Potential Energy
Epot(MMFF94)=74.3801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.49 g/mol  logS: -5.22008  SlogP: 2.62322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00931355  Sterimol/B1: 2.52929  Sterimol/B2: 3.06866  Sterimol/B3: 3.45537
  Sterimol/B4: 7.10703  Sterimol/L: 24.2249 
 
 Surface and Volume Properties
  Accessible surface: 734.141  Positive charged surface: 507.502  Negative charged surface: 226.639  Volume: 382.25
  Hydrophobic surface: 450.171  Hydrophilic surface: 283.97
 
 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.