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ASINEX-ZINC04162022

 MMsINC code: MMs00313133
Type: Neutral
Formula: C21H32N4O2S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCCN(CC)CC)NCC
InChI:   InChI=1/C21H32N4O2S/c1-5-22-21(28)25(12-8-11-24(6-2)7-3)15-17-13-16-9-10-18(27-4)14-19(16)23-20(17)26/h9-10,13-14H,5-8,11-12,15H2,1-4H3,(H,22,28)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.579 g/mol  logS: -4.71783  SlogP: 2.959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139825  Sterimol/B1: 2.12985  Sterimol/B2: 2.8949  Sterimol/B3: 5.64861
  Sterimol/B4: 11.449  Sterimol/L: 16.0722 
 
 Surface and Volume Properties
  Accessible surface: 679.968  Positive charged surface: 486.271  Negative charged surface: 193.696  Volume: 406.25
  Hydrophobic surface: 504.397  Hydrophilic surface: 175.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00313134
ASINEX-ZINC04162022