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PUBCHEM-ZINC03687403

 MMsINC code: MMs03042034
Type: Neutral
Formula: C18H21BrN2OS
SMILES:   Brc1sc(cc1)-c1[nH]c2c(cc(OCC)cc2)c1CCCCN
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.349 g/mol  logS: -5.60168  SlogP: 5.33897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516026  Sterimol/B1: 3.27528  Sterimol/B2: 3.62181  Sterimol/B3: 5.22341
  Sterimol/B4: 6.65184  Sterimol/L: 17.8548 
 
 Surface and Volume Properties
  Accessible surface: 640.607  Positive charged surface: 370.006  Negative charged surface: 265.879  Volume: 345.375
  Hydrophobic surface: 523.596  Hydrophilic surface: 117.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03042035
PUBCHEM-ZINC03687403