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PUBCHEM-ZINC05138186

 MMsINC code: MMs03210179
Type: Ionized
Formula: C24H33N4OS+
SMILES:   S1CC(NC1c1cccnc1)C(=O)N1CC[NH+](CC1)CCC(C)(C)c1ccccc1
InChI:   InChI=1/C24H32N4OS/c1-24(2,20-8-4-3-5-9-20)10-12-27-13-15-28(16-14-27)23(29)21-18-30-22(26-21)19-7-6-11-25-17-19/h3-9,11,17,21-22,26H,10,12-16,18H2,1-2H3/p+1/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.621 g/mol  logS: -4.03919  SlogP: 1.9757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367686  Sterimol/B1: 2.40695  Sterimol/B2: 3.75502  Sterimol/B3: 4.43555
  Sterimol/B4: 7.0337  Sterimol/L: 23.5067 
 
 Surface and Volume Properties
  Accessible surface: 738.663  Positive charged surface: 513.404  Negative charged surface: 225.259  Volume: 437.375
  Hydrophobic surface: 586.938  Hydrophilic surface: 151.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03210178
PUBCHEM-ZINC05138186