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PUBCHEM-ZINC03654266

 MMsINC code: MMs03034935
Type: Neutral
Formula: C17H15BrN2O3S
SMILES:   Brc1cc2c([nH]c(C(=O)N)c2S(=O)(=O)c2cc(cc(c2)C)C)cc1
InChI:   InChI=1/C17H15BrN2O3S/c1-9-5-10(2)7-12(6-9)24(22,23)16-13-8-11(18)3-4-14(13)20-15(16)17(19)21/h3-8,20H,1-2H3,(H2,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.288 g/mol  logS: -6.0826  SlogP: 3.47894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116527  Sterimol/B1: 2.82888  Sterimol/B2: 4.56424  Sterimol/B3: 4.91659
  Sterimol/B4: 7.44873  Sterimol/L: 13.7582 
 
 Surface and Volume Properties
  Accessible surface: 569.759  Positive charged surface: 259.608  Negative charged surface: 305.675  Volume: 321.25
  Hydrophobic surface: 419.342  Hydrophilic surface: 150.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.