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CHEMBRIDGE-ZINC01227101

 MMsINC code: MMs00690947
Type: Neutral
Formula: C16H19BrN2OS
SMILES:   Brc1sc(cc1)CN1CCN(CC1)c1ccccc1OC
InChI:   InChI=1/C16H19BrN2OS/c1-20-15-5-3-2-4-14(15)19-10-8-18(9-11-19)12-13-6-7-16(17)21-13/h2-7H,8-12H2,1H3

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Potential Energy
Epot(MMFF94)=139.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.311 g/mol  logS: -4.38562  SlogP: 4.1078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116513  Sterimol/B1: 2.55202  Sterimol/B2: 3.20525  Sterimol/B3: 5.19263
  Sterimol/B4: 7.35939  Sterimol/L: 16.5861 
 
 Surface and Volume Properties
  Accessible surface: 583.569  Positive charged surface: 351.689  Negative charged surface: 231.88  Volume: 313.625
  Hydrophobic surface: 560.796  Hydrophilic surface: 22.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00690948
CHEMBRIDGE-ZINC01227101