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ENAMINE-ZINC03313859

 MMsINC code: MMs01365650
Type: Neutral
Formula: C16H16BrNO5S
SMILES:   Brc1ccc(OCCOC(=O)c2cc(S(=O)(=O)NC)ccc2)cc1
InChI:   InChI=1/C16H16BrNO5S/c1-18-24(20,21)15-4-2-3-12(11-15)16(19)23-10-9-22-14-7-5-13(17)6-8-14/h2-8,11,18H,9-10H2,1H3

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Potential Energy
Epot(MMFF94)=47.7436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.276 g/mol  logS: -4.5397  SlogP: 2.593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376959  Sterimol/B1: 2.44647  Sterimol/B2: 2.97647  Sterimol/B3: 4.50438
  Sterimol/B4: 5.9509  Sterimol/L: 19.4801 
 
 Surface and Volume Properties
  Accessible surface: 637.123  Positive charged surface: 334.288  Negative charged surface: 302.835  Volume: 328.125
  Hydrophobic surface: 503.21  Hydrophilic surface: 133.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.