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ASINEX-ZINC00902718

 MMsINC code: MMs00213153
Type: Neutral
Formula: C23H26N4O4S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2C)cc1)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C23H26N4O4S2/c1-16-6-8-18(9-7-16)22-25-26-23(31-22)32-15-21(28)24-19-10-12-20(13-11-19)33(29,30)27-14-4-3-5-17(27)2/h6-13,17H,3-5,14-15H2,1-2H3,(H,24,28)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=114.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.617 g/mol  logS: -8.44032  SlogP: 4.33892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158761  Sterimol/B1: 3.70775  Sterimol/B2: 3.9202  Sterimol/B3: 4.22365
  Sterimol/B4: 4.83178  Sterimol/L: 26.1549 
 
 Surface and Volume Properties
  Accessible surface: 775.915  Positive charged surface: 452.41  Negative charged surface: 323.505  Volume: 437.875
  Hydrophobic surface: 561.662  Hydrophilic surface: 214.253
 
 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.