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PUBCHEM-ZINC03687403

 MMsINC code: MMs03042035
Type: Ionized
Formula: C18H22BrN2OS+
SMILES:   Brc1sc(cc1)-c1[nH]c2c(cc(OCC)cc2)c1CCCC[NH3+]
InChI:   InChI=1/C18H21BrN2OS/c1-2-22-12-6-7-15-14(11-12)13(5-3-4-10-20)18(21-15)16-8-9-17(19)23-16/h6-9,11,21H,2-5,10,20H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.357 g/mol  logS: -5.57729  SlogP: 4.62217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046411  Sterimol/B1: 3.33393  Sterimol/B2: 3.60571  Sterimol/B3: 4.29934
  Sterimol/B4: 7.75782  Sterimol/L: 17.398 
 
 Surface and Volume Properties
  Accessible surface: 651.386  Positive charged surface: 398.285  Negative charged surface: 248.379  Volume: 350.375
  Hydrophobic surface: 526.472  Hydrophilic surface: 124.914
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042034
PUBCHEM-ZINC03687403