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ASINEX-ZINC00922776

 MMsINC code: MMs00221998
Type: Neutral
Formula: C21H29N3O5S2
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cc(OC)ccc1)c1ccc(S(=O)(=O)NC(CC)C)cc1
InChI:   InChI=1/C21H29N3O5S2/c1-4-17(2)22-30(25,26)20-8-10-21(11-9-20)31(27,28)24-14-12-23(13-15-24)18-6-5-7-19(16-18)29-3/h5-11,16-17,22H,4,12-15H2,1-3H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=121.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.611 g/mol  logS: -3.91358  SlogP: 2.2829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315113  Sterimol/B1: 3.04512  Sterimol/B2: 4.11433  Sterimol/B3: 4.76065
  Sterimol/B4: 5.76658  Sterimol/L: 23.3092 
 
 Surface and Volume Properties
  Accessible surface: 728.122  Positive charged surface: 465.964  Negative charged surface: 262.158  Volume: 421
  Hydrophobic surface: 540.624  Hydrophilic surface: 187.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.