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CHEMDIV-ZINC04872200

 MMsINC code: MMs00958906
Type: Ionized
Formula: C23H44N3O2S+
SMILES:   S(CCC(NC(=O)C1CCC(CC1)C)C(=O)NCCC[NH+]1CC(CC(C1)C)C)C
InChI:   InChI=1/C23H43N3O2S/c1-17-6-8-20(9-7-17)22(27)25-21(10-13-29-4)23(28)24-11-5-12-26-15-18(2)14-19(3)16-26/h17-21H,5-16H2,1-4H3,(H,24,28)(H,25,27)/p+1/t17-,18-,19-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.69 g/mol  logS: -4.73203  SlogP: 2.1177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679994  Sterimol/B1: 2.56659  Sterimol/B2: 3.26911  Sterimol/B3: 5.839
  Sterimol/B4: 11.2309  Sterimol/L: 20.5316 
 
 Surface and Volume Properties
  Accessible surface: 806.789  Positive charged surface: 621.519  Negative charged surface: 185.27  Volume: 457.875
  Hydrophobic surface: 636.214  Hydrophilic surface: 170.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00958905
CHEMDIV-ZINC04872200