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ENAMINE-ZINC03507094

 MMsINC code: MMs01480397
Type: Neutral
Formula: C18H14BrNO4S
SMILES:   Brc1sc(cc1)C(=O)COC(=O)c1ccccc1NCc1occc1
InChI:   InChI=1/C18H14BrNO4S/c19-17-8-7-16(25-17)15(21)11-24-18(22)13-5-1-2-6-14(13)20-10-12-4-3-9-23-12/h1-9,20H,10-11H2

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Potential Energy
Epot(MMFF94)=82.8686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.283 g/mol  logS: -6.39011  SlogP: 5.0218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217471  Sterimol/B1: 2.52583  Sterimol/B2: 3.02281  Sterimol/B3: 3.5296
  Sterimol/B4: 10.4237  Sterimol/L: 16.2196 
 
 Surface and Volume Properties
  Accessible surface: 650.766  Positive charged surface: 277.042  Negative charged surface: 373.724  Volume: 336.125
  Hydrophobic surface: 561.252  Hydrophilic surface: 89.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.