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IBS-ZINC02256919

 MMsINC code: MMs01816635
Type: Ionized
Formula: C25H32NO2S+
SMILES:   s1cccc1C([NH2+]CCC(c1ccccc1OC)c1ccc(OC(C)C)cc1)C
InChI:   InChI=1/C25H31NO2S/c1-18(2)28-21-13-11-20(12-14-21)22(23-8-5-6-9-24(23)27-4)15-16-26-19(3)25-10-7-17-29-25/h5-14,17-19,22,26H,15-16H2,1-4H3/p+1/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.602 g/mol  logS: -5.66365  SlogP: 5.486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980137  Sterimol/B1: 3.62395  Sterimol/B2: 3.75793  Sterimol/B3: 5.92329
  Sterimol/B4: 9.75375  Sterimol/L: 19.2696 
 
 Surface and Volume Properties
  Accessible surface: 761.199  Positive charged surface: 499.059  Negative charged surface: 262.14  Volume: 431.375
  Hydrophobic surface: 682.254  Hydrophilic surface: 78.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01816634
IBS-ZINC02256919