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ASINEX-ZINC01363956

 MMsINC code: MMs00247811
Type: Neutral
Formula: C23H26N4O4S2
SMILES:   s1cccc1CC(=O)N1CC(CCC1)c1onc(n1)-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChI:   InChI=1/C23H26N4O4S2/c28-21(15-19-6-4-14-32-19)26-11-3-5-18(16-26)23-24-22(25-31-23)17-7-9-20(10-8-17)33(29,30)27-12-1-2-13-27/h4,6-10,14,18H,1-3,5,11-13,15-16H2/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=80.6603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.617 g/mol  logS: -5.81426  SlogP: 3.53127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449367  Sterimol/B1: 2.34288  Sterimol/B2: 3.65716  Sterimol/B3: 4.92369
  Sterimol/B4: 8.25286  Sterimol/L: 22.5869 
 
 Surface and Volume Properties
  Accessible surface: 773.271  Positive charged surface: 459.537  Negative charged surface: 313.735  Volume: 434.75
  Hydrophobic surface: 644.208  Hydrophilic surface: 129.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.