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ENAMINE-ZINC06654580

 MMsINC code: MMs01694443
Type: Neutral
Formula: C16H20BrNO3S
SMILES:   Brc1cc2OCCOc2cc1CSCC(=O)NC1CCCC1
InChI:   InChI=1/C16H20BrNO3S/c17-13-8-15-14(20-5-6-21-15)7-11(13)9-22-10-16(19)18-12-3-1-2-4-12/h7-8,12H,1-6,9-10H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.31 g/mol  logS: -4.8188  SlogP: 3.7787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039566  Sterimol/B1: 2.8907  Sterimol/B2: 3.2607  Sterimol/B3: 4.40899
  Sterimol/B4: 6.05773  Sterimol/L: 19.0895 
 
 Surface and Volume Properties
  Accessible surface: 606.931  Positive charged surface: 397.911  Negative charged surface: 209.02  Volume: 321.5
  Hydrophobic surface: 517.514  Hydrophilic surface: 89.417
 
 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.