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ASINEX-ZINC05001514

 MMsINC code: MMs00430756
Type: Neutral
Formula: C24H28N4OS
SMILES:   S(CC)c1nnc(n1CC)C1CCCN(C1)C(=O)c1ccccc1-c1ccccc1
InChI:   InChI=1/C24H28N4OS/c1-3-28-22(25-26-24(28)30-4-2)19-13-10-16-27(17-19)23(29)21-15-9-8-14-20(21)18-11-6-5-7-12-18/h5-9,11-12,14-15,19H,3-4,10,13,16-17H2,1-2H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=83.3284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.581 g/mol  logS: -6.7096  SlogP: 5.3632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916427  Sterimol/B1: 2.47142  Sterimol/B2: 5.17597  Sterimol/B3: 6.78357
  Sterimol/B4: 6.88609  Sterimol/L: 18.8679 
 
 Surface and Volume Properties
  Accessible surface: 705.176  Positive charged surface: 445.895  Negative charged surface: 256.53  Volume: 419.375
  Hydrophobic surface: 577.953  Hydrophilic surface: 127.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.