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ASINEX-ZINC04162024

 MMsINC code: MMs00313138
Type: Ionized
Formula: C23H37N4O2S+
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCC[NH+](CC)CC)NCCCC
InChI:   InChI=1/C23H36N4O2S/c1-5-8-12-24-23(30)27(14-9-13-26(6-2)7-3)17-19-15-18-10-11-20(29-4)16-21(18)25-22(19)28/h10-11,15-16H,5-9,12-14,17H2,1-4H3,(H,24,30)(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.641 g/mol  logS: -5.41043  SlogP: 2.3221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112729  Sterimol/B1: 3.3756  Sterimol/B2: 3.70557  Sterimol/B3: 5.22019
  Sterimol/B4: 11.8145  Sterimol/L: 17.4791 
 
 Surface and Volume Properties
  Accessible surface: 764.157  Positive charged surface: 558.383  Negative charged surface: 205.774  Volume: 456.125
  Hydrophobic surface: 570.595  Hydrophilic surface: 193.562
 
 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:


MMs00313137
ASINEX-ZINC04162024