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PUBCHEM-ZINC03703007

 MMsINC code: MMs03049780
Type: Neutral
Formula: C15H16BrNOS
SMILES:   Brc1sc(cc1)C1NCCc2c1ccc(OCC)c2
InChI:   InChI=1/C15H16BrNOS/c1-2-18-11-3-4-12-10(9-11)7-8-17-15(12)13-5-6-14(16)19-13/h3-6,9,15,17H,2,7-8H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=57.8058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.269 g/mol  logS: -4.66306  SlogP: 4.23987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829684  Sterimol/B1: 3.6163  Sterimol/B2: 4.33944  Sterimol/B3: 5.14424
  Sterimol/B4: 6.18916  Sterimol/L: 14.195 
 
 Surface and Volume Properties
  Accessible surface: 532.601  Positive charged surface: 288.072  Negative charged surface: 244.529  Volume: 283
  Hydrophobic surface: 484.259  Hydrophilic surface: 48.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03049781
PUBCHEM-ZINC03703007