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PUBCHEM-ZINC03703003

 MMsINC code: MMs03049776
Type: Neutral
Formula: C16H18BrNO2S
SMILES:   Brc1sc(cc1)C1NCCc2c1cc(OCC)c(OC)c2
InChI:   InChI=1/C16H18BrNO2S/c1-3-20-13-9-11-10(8-12(13)19-2)6-7-18-16(11)14-4-5-15(17)21-14/h4-5,8-9,16,18H,3,6-7H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.295 g/mol  logS: -4.71344  SlogP: 4.24847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131917  Sterimol/B1: 1.969  Sterimol/B2: 2.9252  Sterimol/B3: 5.51413
  Sterimol/B4: 10.7906  Sterimol/L: 14.1832 
 
 Surface and Volume Properties
  Accessible surface: 568.404  Positive charged surface: 341.197  Negative charged surface: 227.207  Volume: 307.25
  Hydrophobic surface: 513.645  Hydrophilic surface: 54.759
 
 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


MMs03049777
PUBCHEM-ZINC03703003