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PUBCHEM-ZINC03703937

 MMsINC code: MMs03050256
Type: Neutral
Formula: C17H20BrNO2S
SMILES:   Brc1sc(cc1)C1NCCc2c1cc(OCC)c(OCC)c2
InChI:   InChI=1/C17H20BrNO2S/c1-3-20-13-9-11-7-8-19-17(15-5-6-16(18)22-15)12(11)10-14(13)21-4-2/h5-6,9-10,17,19H,3-4,7-8H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.322 g/mol  logS: -5.04065  SlogP: 4.63857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100408  Sterimol/B1: 3.80884  Sterimol/B2: 4.80766  Sterimol/B3: 6.22105
  Sterimol/B4: 6.62182  Sterimol/L: 15.3739 
 
 Surface and Volume Properties
  Accessible surface: 602.232  Positive charged surface: 365.014  Negative charged surface: 237.218  Volume: 326.125
  Hydrophobic surface: 521.523  Hydrophilic surface: 80.709
 
 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


MMs03050257
PUBCHEM-ZINC03703937