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CHEMBRIDGE-ZINC00752403

 MMsINC code: MMs00642981
Type: Neutral
Formula: C17H21BrN2OS
SMILES:   Brc1sc(cc1)CN1CCN(CC1)c1ccccc1OCC
InChI:   InChI=1/C17H21BrN2OS/c1-2-21-16-6-4-3-5-15(16)20-11-9-19(10-12-20)13-14-7-8-17(18)22-14/h3-8H,2,9-13H2,1H3

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Potential Energy
Epot(MMFF94)=137.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.338 g/mol  logS: -4.71283  SlogP: 4.4979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110254  Sterimol/B1: 1.969  Sterimol/B2: 3.66506  Sterimol/B3: 4.76598
  Sterimol/B4: 8.81578  Sterimol/L: 16.6773 
 
 Surface and Volume Properties
  Accessible surface: 615.096  Positive charged surface: 361.852  Negative charged surface: 253.244  Volume: 331.625
  Hydrophobic surface: 572.379  Hydrophilic surface: 42.717
 
 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


MMs00642982
CHEMBRIDGE-ZINC00752403