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CHEMBRIDGE-ZINC00752403

 MMsINC code: MMs00642982
Type: Ionized
Formula: C17H22BrN2OS+
SMILES:   Brc1sc(cc1)C[NH+]1CCN(CC1)c1ccccc1OCC
InChI:   InChI=1/C17H21BrN2OS/c1-2-21-16-6-4-3-5-15(16)20-11-9-19(10-12-20)13-14-7-8-17(18)22-14/h3-8H,2,9-13H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.346 g/mol  logS: -4.68844  SlogP: 3.0808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084902  Sterimol/B1: 2.53489  Sterimol/B2: 3.23959  Sterimol/B3: 4.77826
  Sterimol/B4: 8.20509  Sterimol/L: 17.2557 
 
 Surface and Volume Properties
  Accessible surface: 597.843  Positive charged surface: 356.208  Negative charged surface: 241.634  Volume: 339
  Hydrophobic surface: 552.588  Hydrophilic surface: 45.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00642981
CHEMBRIDGE-ZINC00752403