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CHEMDIV-ZINC02843273

 MMsINC code: MMs00888275
Type: Neutral
Formula: C23H23BrN2O4S
SMILES:   Brc1ccc(S(=O)(=O)N(CC(O)Cn2c3c(c4c2cccc4)cccc3)CCO)cc1
InChI:   InChI=1/C23H23BrN2O4S/c24-17-9-11-19(12-10-17)31(29,30)25(13-14-27)15-18(28)16-26-22-7-3-1-5-20(22)21-6-2-4-8-23(21)26/h1-12,18,27-28H,13-16H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.417 g/mol  logS: -5.80868  SlogP: 3.8675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613283  Sterimol/B1: 2.90031  Sterimol/B2: 3.81522  Sterimol/B3: 4.90925
  Sterimol/B4: 8.90099  Sterimol/L: 18.5446 
 
 Surface and Volume Properties
  Accessible surface: 696.383  Positive charged surface: 347.796  Negative charged surface: 337.775  Volume: 424.25
  Hydrophobic surface: 608.907  Hydrophilic surface: 87.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.