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CHEMDIV-ZINC02940596

 MMsINC code: MMs00895284
Type: Neutral
Formula: C17H25BrN2O3S
SMILES:   Brc1ccc(S(=O)(=O)CCC(=O)NCCN2CCC(CC2)C)cc1
InChI:   InChI=1/C17H25BrN2O3S/c1-14-6-10-20(11-7-14)12-9-19-17(21)8-13-24(22,23)16-4-2-15(18)3-5-16/h2-5,14H,6-13H2,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.368 g/mol  logS: -3.83771  SlogP: 2.461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323843  Sterimol/B1: 3.4082  Sterimol/B2: 3.55991  Sterimol/B3: 4.04967
  Sterimol/B4: 5.69664  Sterimol/L: 22.002 
 
 Surface and Volume Properties
  Accessible surface: 667.649  Positive charged surface: 399.424  Negative charged surface: 268.225  Volume: 356.125
  Hydrophobic surface: 540.505  Hydrophilic surface: 127.144
 
 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


MMs00895285
CHEMDIV-ZINC02940596