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PUBCHEM-ZINC03608028

 MMsINC code: MMs03020786
Type: Ionized
Formula: C22H30N2O2S+2
SMILES:   S1c2c(cc(OC)cc2)C([NH+]2CC[NH+](CC2)CCCO)Cc2c1cccc2
InChI:   InChI=1/C22H28N2O2S/c1-26-18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)27-22)24-12-10-23(11-13-24)9-4-14-25/h2-3,5-8,16,20,25H,4,9-15H2,1H3/p+2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.56 g/mol  logS: -4.33302  SlogP: 0.70487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108679  Sterimol/B1: 2.20986  Sterimol/B2: 3.24679  Sterimol/B3: 5.33197
  Sterimol/B4: 10.9561  Sterimol/L: 17.4819 
 
 Surface and Volume Properties
  Accessible surface: 673.871  Positive charged surface: 497.139  Negative charged surface: 176.732  Volume: 390.75
  Hydrophobic surface: 550.597  Hydrophilic surface: 123.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03020785
PUBCHEM-ZINC03608028