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CHEMDIV-ZINC02940596

 MMsINC code: MMs00895285
Type: Ionized
Formula: C17H26BrN2O3S+
SMILES:   Brc1ccc(S(=O)(=O)CCC(=O)NCC[NH+]2CCC(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)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.376 g/mol  logS: -3.81332  SlogP: 1.0439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365142  Sterimol/B1: 3.06489  Sterimol/B2: 4.26094  Sterimol/B3: 4.40234
  Sterimol/B4: 5.65758  Sterimol/L: 20.967 
 
 Surface and Volume Properties
  Accessible surface: 668.607  Positive charged surface: 407.306  Negative charged surface: 261.302  Volume: 360.625
  Hydrophobic surface: 521.206  Hydrophilic surface: 147.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00895284
CHEMDIV-ZINC02940596