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PUBCHEM-ZINC04927666

 MMsINC code: MMs03184715
Type: Ionized
Formula: C21H34N3O3S+
SMILES:   S1CC(N(C1)C(=O)c1ccc(OC)cc1)C(=O)NC(CCC[NH+](CC)CC)C
InChI:   InChI=1/C21H33N3O3S/c1-5-23(6-2)13-7-8-16(3)22-20(25)19-14-28-15-24(19)21(26)17-9-11-18(27-4)12-10-17/h9-12,16,19H,5-8,13-15H2,1-4H3,(H,22,25)/p+1/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.587 g/mol  logS: -3.75286  SlogP: 1.4199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876534  Sterimol/B1: 2.47905  Sterimol/B2: 2.98611  Sterimol/B3: 4.84521
  Sterimol/B4: 11.1822  Sterimol/L: 16.6325 
 
 Surface and Volume Properties
  Accessible surface: 694.246  Positive charged surface: 518.349  Negative charged surface: 175.897  Volume: 420.625
  Hydrophobic surface: 525.964  Hydrophilic surface: 168.282
 
 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:


MMs03184714
PUBCHEM-ZINC04927666