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ASINEX-ZINC00784355

 MMsINC code: MMs00163019
Type: Neutral
Formula: C21H25N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCC(CC1)C(=O)N)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C21H25N3O5S/c1-29-18-9-7-17(8-10-18)24(30(27,28)19-5-3-2-4-6-19)15-20(25)23-13-11-16(12-14-23)21(22)26/h2-10,16H,11-15H2,1H3,(H2,22,26)

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Potential Energy
Epot(MMFF94)=85.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.513 g/mol  logS: -3.82668  SlogP: 1.6144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120121  Sterimol/B1: 2.36635  Sterimol/B2: 3.89221  Sterimol/B3: 4.58197
  Sterimol/B4: 12.3412  Sterimol/L: 16.3424 
 
 Surface and Volume Properties
  Accessible surface: 684.739  Positive charged surface: 450.834  Negative charged surface: 233.905  Volume: 393.5
  Hydrophobic surface: 510.349  Hydrophilic surface: 174.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.