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ASINEX-ZINC00727073

 MMsINC code: MMs00155348
Type: Neutral
Formula: C22H30N4O4S
SMILES:   S(CCC(C)C)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1ccc(cc1)CC
InChI:   InChI=1/C22H30N4O4S/c1-5-15-6-8-17(9-7-15)30-13-16(27)12-26-18-19(25(4)21(29)24-20(18)28)23-22(26)31-11-10-14(2)3/h6-9,14,16,27H,5,10-13H2,1-4H3,(H,24,28,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.572 g/mol  logS: -6.6082  SlogP: 3.58957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041532  Sterimol/B1: 3.15295  Sterimol/B2: 4.39247  Sterimol/B3: 4.92667
  Sterimol/B4: 9.80217  Sterimol/L: 19.1059 
 
 Surface and Volume Properties
  Accessible surface: 772.39  Positive charged surface: 533.279  Negative charged surface: 239.111  Volume: 426.125
  Hydrophobic surface: 519.434  Hydrophilic surface: 252.956
 
 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.