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PUBCHEM-ZINC03703024

 MMsINC code: MMs03049802
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0339 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: 0.121376  Sterimol/B1: 2.20959  Sterimol/B2: 6.96466  Sterimol/B3: 7.0709
  Sterimol/B4: 7.22917  Sterimol/L: 14.7954 
 
 Surface and Volume Properties
  Accessible surface: 644.537  Positive charged surface: 451.63  Negative charged surface: 192.907  Volume: 355.375
  Hydrophobic surface: 608.993  Hydrophilic surface: 35.544
 
 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


MMs03049803
PUBCHEM-ZINC03703024