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PUBCHEM-ZINC03703025

 MMsINC code: MMs03049805
Type: Ionized
Formula: C18H25BrN2O2S+2
SMILES:   Brc1sc(cc1)C1[NH2+]CCc2c1cc(OCC[NH+](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/p+2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.38 g/mol  logS: -4.23534  SlogP: 1.34687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883157  Sterimol/B1: 3.26861  Sterimol/B2: 4.92536  Sterimol/B3: 5.90707
  Sterimol/B4: 6.12712  Sterimol/L: 13.941 
 
 Surface and Volume Properties
  Accessible surface: 624.222  Positive charged surface: 435.731  Negative charged surface: 188.491  Volume: 367.25
  Hydrophobic surface: 539.087  Hydrophilic surface: 85.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03049804
PUBCHEM-ZINC03703025