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ASINEX-ZINC04932710

 MMsINC code: MMs00405103
Type: Neutral
Formula: C21H34N4O3S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(N2CCC(CC2)CNC(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C21H34N4O3S/c1-24(2)29(27,28)20-10-8-19(9-11-20)25-14-12-17(13-15-25)16-22-21(26)23-18-6-4-3-5-7-18/h8-11,17-18H,3-7,12-16H2,1-2H3,(H2,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.594 g/mol  logS: -3.33949  SlogP: 2.7852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.037356  Sterimol/B1: 2.02659  Sterimol/B2: 3.80893  Sterimol/B3: 5.6029
  Sterimol/B4: 5.9134  Sterimol/L: 22.1198 
 
 Surface and Volume Properties
  Accessible surface: 726.759  Positive charged surface: 556.038  Negative charged surface: 170.721  Volume: 406.25
  Hydrophobic surface: 604.004  Hydrophilic surface: 122.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.