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PUBCHEM-ZINC03728446

 MMsINC code: MMs03059889
Type: Ionized
Formula: C24H29N2O2S+
SMILES:   s1cc(cc1C([NH+]1CCNCC1)c1cc(OC)c(OCc2ccccc2)cc1)C
InChI:   InChI=1/C24H28N2O2S/c1-18-14-23(29-17-18)24(26-12-10-25-11-13-26)20-8-9-21(22(15-20)27-2)28-16-19-6-4-3-5-7-19/h3-9,14-15,17,24-25H,10-13,16H2,1-2H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.574 g/mol  logS: -4.75142  SlogP: 3.58352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133899  Sterimol/B1: 2.06789  Sterimol/B2: 4.08639  Sterimol/B3: 6.02797
  Sterimol/B4: 10.84  Sterimol/L: 18.4006 
 
 Surface and Volume Properties
  Accessible surface: 729.533  Positive charged surface: 518.994  Negative charged surface: 210.539  Volume: 418.5
  Hydrophobic surface: 678.631  Hydrophilic surface: 50.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03059888
PUBCHEM-ZINC03728446