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ASINEX-ZINC00922774

 MMsINC code: MMs00221995
Type: Neutral
Formula: C20H24N4O5S2
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(S(=O)(=O)N2CCN(CC2)C(=O)c2cccnc2)cc1
InChI:   InChI=1/C20H24N4O5S2/c25-20(17-4-3-9-21-16-17)22-12-14-24(15-13-22)31(28,29)19-7-5-18(6-8-19)30(26,27)23-10-1-2-11-23/h3-9,16H,1-2,10-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.567 g/mol  logS: -2.48956  SlogP: 1.0128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568505  Sterimol/B1: 3.02611  Sterimol/B2: 3.92569  Sterimol/B3: 5.21255
  Sterimol/B4: 6.59318  Sterimol/L: 19.897 
 
 Surface and Volume Properties
  Accessible surface: 693.738  Positive charged surface: 448.338  Negative charged surface: 245.399  Volume: 401.125
  Hydrophobic surface: 532.712  Hydrophilic surface: 161.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.