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ENAMINE-ZINC05695389

 MMsINC code: MMs01634720
Type: Neutral
Formula: C15H17BrN2O2S
SMILES:   Brc1cc(OCCSC=2NC(=O)C=C(N=2)CCC)ccc1
InChI:   InChI=1/C15H17BrN2O2S/c1-2-4-12-10-14(19)18-15(17-12)21-8-7-20-13-6-3-5-11(16)9-13/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=14.1425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.283 g/mol  logS: -5.6727  SlogP: 3.7309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195846  Sterimol/B1: 2.03329  Sterimol/B2: 2.42502  Sterimol/B3: 3.15316
  Sterimol/B4: 8.55735  Sterimol/L: 16.3678 
 
 Surface and Volume Properties
  Accessible surface: 603.578  Positive charged surface: 318.021  Negative charged surface: 285.558  Volume: 306.875
  Hydrophobic surface: 448.783  Hydrophilic surface: 154.795
 
 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.