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ENAMINE-ZINC06654581

 MMsINC code: MMs01694444
Type: Neutral
Formula: C17H22BrNO3S
SMILES:   Brc1cc2OCCOc2cc1CSCC(=O)NC1CCCCC1
InChI:   InChI=1/C17H22BrNO3S/c18-14-9-16-15(21-6-7-22-16)8-12(14)10-23-11-17(20)19-13-4-2-1-3-5-13/h8-9,13H,1-7,10-11H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=66.9769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.337 g/mol  logS: -5.33402  SlogP: 4.1688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348933  Sterimol/B1: 2.60122  Sterimol/B2: 4.25612  Sterimol/B3: 4.26343
  Sterimol/B4: 5.58829  Sterimol/L: 19.5522 
 
 Surface and Volume Properties
  Accessible surface: 629.042  Positive charged surface: 421.64  Negative charged surface: 207.402  Volume: 337.75
  Hydrophobic surface: 538.77  Hydrophilic surface: 90.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.