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ASINEX-ZINC04162022

 MMsINC code: MMs00313134
Type: Ionized
Formula: C21H33N4O2S+
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCC[NH+](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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.587 g/mol  logS: -4.69344  SlogP: 1.5419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129421  Sterimol/B1: 2.18724  Sterimol/B2: 3.39478  Sterimol/B3: 5.29243
  Sterimol/B4: 11.8309  Sterimol/L: 16.3561 
 
 Surface and Volume Properties
  Accessible surface: 701.654  Positive charged surface: 503.035  Negative charged surface: 198.619  Volume: 420.25
  Hydrophobic surface: 506.773  Hydrophilic surface: 194.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00313133
ASINEX-ZINC04162022