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OTAVA-ZINC01068010

 MMsINC code: MMs02558923
Type: Neutral
Formula: C16H16BrNO3S
SMILES:   Brc1ccc(S(=O)(=O)N2c3c(CC2C)cccc3)cc1OC
InChI:   InChI=1/C16H16BrNO3S/c1-11-9-12-5-3-4-6-15(12)18(11)22(19,20)13-7-8-14(17)16(10-13)21-2/h3-8,10-11H,9H2,1-2H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=78.4501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.278 g/mol  logS: -4.77415  SlogP: 3.59757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121766  Sterimol/B1: 2.52184  Sterimol/B2: 3.86319  Sterimol/B3: 4.76148
  Sterimol/B4: 7.44238  Sterimol/L: 13.9427 
 
 Surface and Volume Properties
  Accessible surface: 533.866  Positive charged surface: 275.537  Negative charged surface: 258.329  Volume: 307.375
  Hydrophobic surface: 467.354  Hydrophilic surface: 66.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.