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ENAMINE-ZINC06850091

 MMsINC code: MMs01705632
Type: Neutral
Formula: C16H16BrNO3S
SMILES:   Brc1cc(S(=O)(=O)N2c3c(CC2C)cccc3)ccc1OC
InChI:   InChI=1/C16H16BrNO3S/c1-11-9-12-5-3-4-6-15(12)18(11)22(19,20)13-7-8-16(21-2)14(17)10-13/h3-8,10-11H,9H2,1-2H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=78.2037 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: 0.137832  Sterimol/B1: 2.56593  Sterimol/B2: 2.64102  Sterimol/B3: 5.30469
  Sterimol/B4: 7.79555  Sterimol/L: 13.8311 
 
 Surface and Volume Properties
  Accessible surface: 538.454  Positive charged surface: 282.057  Negative charged surface: 256.398  Volume: 305.5
  Hydrophobic surface: 469.39  Hydrophilic surface: 69.064
 
 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.