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PUBCHEM-ZINC02190798

 MMsINC code: MMs02883675
Type: Neutral
Formula: C16H19BrN2O4S2
SMILES:   Brc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NCCCC)cc2)cc1
InChI:   InChI=1/C16H19BrN2O4S2/c1-2-3-12-18-24(20,21)15-10-6-14(7-11-15)19-25(22,23)16-8-4-13(17)5-9-16/h4-11,18-19H,2-3,12H2,1H3

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Potential Energy
Epot(MMFF94)=17.5288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.374 g/mol  logS: -5.01929  SlogP: 3.3283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693153  Sterimol/B1: 3.39452  Sterimol/B2: 4.23001  Sterimol/B3: 4.44526
  Sterimol/B4: 6.12653  Sterimol/L: 18.4778 
 
 Surface and Volume Properties
  Accessible surface: 644.387  Positive charged surface: 311.928  Negative charged surface: 332.459  Volume: 351.875
  Hydrophobic surface: 458.415  Hydrophilic surface: 185.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.