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ASINEX-ZINC00883804

 MMsINC code: MMs00207166
Type: Neutral
Formula: C22H31N5O4S2
SMILES:   S(CC(=O)NC1CCCCC1C)c1nnc(n1C)-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C22H31N5O4S2/c1-16-5-3-4-6-19(16)23-20(28)15-32-22-25-24-21(26(22)2)17-7-9-18(10-8-17)33(29,30)27-11-13-31-14-12-27/h7-10,16,19H,3-6,11-15H2,1-2H3,(H,23,28)/t16-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=83.3976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.653 g/mol  logS: -6.23671  SlogP: 2.6492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294105  Sterimol/B1: 2.31627  Sterimol/B2: 3.00971  Sterimol/B3: 4.8757
  Sterimol/B4: 6.04768  Sterimol/L: 24.3771 
 
 Surface and Volume Properties
  Accessible surface: 785.897  Positive charged surface: 543.481  Negative charged surface: 242.417  Volume: 447.25
  Hydrophobic surface: 589.765  Hydrophilic surface: 196.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.