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PUBCHEM-ZINC03726755

 MMsINC code: MMs03058762
Type: Neutral
Formula: C16H19BrN2OS
SMILES:   Brc1sc(cc1)C(N1CCNCC1)c1ccc(OC)cc1
InChI:   InChI=1/C16H19BrN2OS/c1-20-13-4-2-12(3-5-13)16(14-6-7-15(17)21-14)19-10-8-18-9-11-19/h2-7,16,18H,8-11H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=88.9346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.311 g/mol  logS: -4.19871  SlogP: 3.6093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187995  Sterimol/B1: 3.90431  Sterimol/B2: 4.92759  Sterimol/B3: 5.148
  Sterimol/B4: 7.73711  Sterimol/L: 14.0347 
 
 Surface and Volume Properties
  Accessible surface: 563.811  Positive charged surface: 355.092  Negative charged surface: 208.719  Volume: 314
  Hydrophobic surface: 521.235  Hydrophilic surface: 42.576
 
 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


MMs03058763
PUBCHEM-ZINC03726755