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ASINEX-ZINC00850077

 MMsINC code: MMs00191996
Type: Neutral
Formula: C22H24N4O4S
SMILES:   S(C(C)C)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H24N4O4S/c1-13(2)31-22-23-19-18(20(28)24-21(29)25(19)3)26(22)11-15(27)12-30-17-10-6-8-14-7-4-5-9-16(14)17/h4-10,13,15,27H,11-12H2,1-3H3,(H,24,28,29)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.524 g/mol  logS: -6.59194  SlogP: 3.5427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105264  Sterimol/B1: 3.77534  Sterimol/B2: 4.02115  Sterimol/B3: 6.04664
  Sterimol/B4: 8.88382  Sterimol/L: 18.188 
 
 Surface and Volume Properties
  Accessible surface: 700.466  Positive charged surface: 449.483  Negative charged surface: 240.827  Volume: 406.25
  Hydrophobic surface: 490.894  Hydrophilic surface: 209.572
 
 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.