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PUBCHEM-ZINC00702095

 MMsINC code: MMs02731075
Type: Ionized
Formula: C24H32NO3S+
SMILES:   S1c2c(cc(OC)cc2)C(Oc2c1cccc2)C1CC[NH+](CC1)CCCC(O)C
InChI:   InChI=1/C24H31NO3S/c1-17(26)6-5-13-25-14-11-18(12-15-25)24-20-16-19(27-2)9-10-22(20)29-23-8-4-3-7-21(23)28-24/h3-4,7-10,16-18,24,26H,5-6,11-15H2,1-2H3/p+1/t17-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.59 g/mol  logS: -5.48372  SlogP: 3.8313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872256  Sterimol/B1: 3.78236  Sterimol/B2: 5.0825  Sterimol/B3: 6.70982
  Sterimol/B4: 6.94501  Sterimol/L: 18.2818 
 
 Surface and Volume Properties
  Accessible surface: 715.806  Positive charged surface: 518.269  Negative charged surface: 197.537  Volume: 421
  Hydrophobic surface: 589.631  Hydrophilic surface: 126.175
 
 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:


MMs02731074
PUBCHEM-ZINC00702095