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OTAVA-ZINC00944079

 MMsINC code: MMs02557013
Type: Neutral
Formula: C18H14BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)Nc2cc3c4c(oc3cc2)CCCC4=O)cc1
InChI:   InChI=1/C18H14BrNO4S/c19-11-4-7-13(8-5-11)25(22,23)20-12-6-9-16-14(10-12)18-15(21)2-1-3-17(18)24-16/h4-10,20H,1-3H2

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Potential Energy
Epot(MMFF94)=50.4646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.283 g/mol  logS: -6.30783  SlogP: 4.51507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147633  Sterimol/B1: 3.26267  Sterimol/B2: 5.14482  Sterimol/B3: 5.30399
  Sterimol/B4: 5.5624  Sterimol/L: 14.1585 
 
 Surface and Volume Properties
  Accessible surface: 585.745  Positive charged surface: 273.775  Negative charged surface: 307.136  Volume: 327.375
  Hydrophobic surface: 454.784  Hydrophilic surface: 130.961
 
 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.