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CHEMDIV-ZINC02940589

 MMsINC code: MMs00895281
Type: Neutral
Formula: C21H21BrN2O5S
SMILES:   Brc1ccc(S(=O)(=O)CCC(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)cc1
InChI:   InChI=1/C21H21BrN2O5S/c22-17-6-8-18(9-7-17)30(28,29)13-11-19(25)23-14-20(26)24(21(27)15-23)12-10-16-4-2-1-3-5-16/h1-9H,10-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.378 g/mol  logS: -4.99656  SlogP: 2.05297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543565  Sterimol/B1: 2.98426  Sterimol/B2: 3.88712  Sterimol/B3: 4.00989
  Sterimol/B4: 7.1976  Sterimol/L: 22.4153 
 
 Surface and Volume Properties
  Accessible surface: 722.074  Positive charged surface: 348.855  Negative charged surface: 373.219  Volume: 401.875
  Hydrophobic surface: 557.306  Hydrophilic surface: 164.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.