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PUBCHEM-ZINC03725505

 MMsINC code: MMs03057850
Type: Neutral
Formula: C17H21BrN2OS
SMILES:   Brc1sc(cc1)C(N1CCNCC1)c1ccccc1OCC
InChI:   InChI=1/C17H21BrN2OS/c1-2-21-14-6-4-3-5-13(14)17(15-7-8-16(18)22-15)20-11-9-19-10-12-20/h3-8,17,19H,2,9-12H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.338 g/mol  logS: -4.52592  SlogP: 3.9994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237051  Sterimol/B1: 2.42812  Sterimol/B2: 5.83623  Sterimol/B3: 6.4541
  Sterimol/B4: 7.50096  Sterimol/L: 13.5458 
 
 Surface and Volume Properties
  Accessible surface: 578.013  Positive charged surface: 350.875  Negative charged surface: 227.138  Volume: 332.625
  Hydrophobic surface: 523.241  Hydrophilic surface: 54.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs03057851
PUBCHEM-ZINC03725505