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ENAMINE-ZINC03351893

 MMsINC code: MMs01390156
Type: Neutral
Formula: C19H18BrNO5S
SMILES:   Brc1cc2c(oc(C(OCc3cc(S(=O)(=O)N(C)C)ccc3)=O)c2C)cc1
InChI:   InChI=1/C19H18BrNO5S/c1-12-16-10-14(20)7-8-17(16)26-18(12)19(22)25-11-13-5-4-6-15(9-13)27(23,24)21(2)3/h4-10H,11H2,1-3H3

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Potential Energy
Epot(MMFF94)=58.7437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.325 g/mol  logS: -6.29718  SlogP: 4.37742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806366  Sterimol/B1: 1.99469  Sterimol/B2: 4.4919  Sterimol/B3: 5.12946
  Sterimol/B4: 7.46643  Sterimol/L: 20.5044 
 
 Surface and Volume Properties
  Accessible surface: 678.189  Positive charged surface: 366.404  Negative charged surface: 305.857  Volume: 366.125
  Hydrophobic surface: 571.659  Hydrophilic surface: 106.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.