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PUBCHEM-ZINC03703025

 MMsINC code: MMs03049804
Type: Neutral
Formula: C18H23BrN2O2S
SMILES:   Brc1sc(cc1)C1NCCc2c1cc(OCCN(C)C)c(OC)c2
InChI:   InChI=1/C18H23BrN2O2S/c1-21(2)8-9-23-15-11-13-12(10-14(15)22-3)6-7-20-18(13)16-4-5-17(19)24-16/h4-5,10-11,18,20H,6-9H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.364 g/mol  logS: -4.28412  SlogP: 3.79017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101037  Sterimol/B1: 3.72225  Sterimol/B2: 4.49627  Sterimol/B3: 6.82177
  Sterimol/B4: 7.69308  Sterimol/L: 14.9329 
 
 Surface and Volume Properties
  Accessible surface: 633.833  Positive charged surface: 437.378  Negative charged surface: 196.456  Volume: 356.625
  Hydrophobic surface: 603.179  Hydrophilic surface: 30.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03049805
PUBCHEM-ZINC03703025