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PUBCHEM-ZINC03741657

 MMsINC code: MMs03067043
Type: Ionized
Formula: C21H26ClN2OS+
SMILES:   Clc1ccc2c([nH]c(-c3cc(SC)ccc3OC)c2CCCC[NH3+])c1C
InChI:   InChI=1/C21H25ClN2OS/c1-13-18(22)9-8-16-15(6-4-5-11-23)21(24-20(13)16)17-12-14(26-3)7-10-19(17)25-2/h7-10,12,24H,4-6,11,23H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.971 g/mol  logS: -6.14204  SlogP: 5.09179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.3003  Sterimol/B1: 3.82776  Sterimol/B2: 4.71657  Sterimol/B3: 7.13712
  Sterimol/B4: 8.55288  Sterimol/L: 14.5157 
 
 Surface and Volume Properties
  Accessible surface: 698.18  Positive charged surface: 458.918  Negative charged surface: 234.933  Volume: 383.75
  Hydrophobic surface: 558.622  Hydrophilic surface: 139.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03067042
PUBCHEM-ZINC03741657