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PUBCHEM-ZINC03717058

 MMsINC code: MMs03055765
Type: Ionized
Formula: C24H30N2O2S+2
SMILES:   s1cc(cc1)C([NH+]1CCC[NH2+]CC1)c1cc(OC)c(OCc2ccccc2)cc1
InChI:   InChI=1/C24H28N2O2S/c1-27-23-16-20(8-9-22(23)28-17-19-6-3-2-4-7-19)24(21-10-15-29-18-21)26-13-5-11-25-12-14-26/h2-4,6-10,15-16,18,24-25H,5,11-14,17H2,1H3/p+2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.582 g/mol  logS: -4.61541  SlogP: 2.639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120078  Sterimol/B1: 2.23137  Sterimol/B2: 3.88729  Sterimol/B3: 8.08087
  Sterimol/B4: 8.14413  Sterimol/L: 18.8865 
 
 Surface and Volume Properties
  Accessible surface: 713.868  Positive charged surface: 503.531  Negative charged surface: 210.337  Volume: 421.375
  Hydrophobic surface: 643.422  Hydrophilic surface: 70.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03055764
PUBCHEM-ZINC03717058