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CHEMDIV-ZINC04787755

 MMsINC code: MMs00954396
Type: Neutral
Formula: C18H21BrN2O4S2
SMILES:   Brc1sc(S(=O)(=O)CCC(=O)N2CCN(CC2)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C18H21BrN2O4S2/c1-25-15-4-2-14(3-5-15)20-9-11-21(12-10-20)17(22)8-13-27(23,24)18-7-6-16(19)26-18/h2-7H,8-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.412 g/mol  logS: -4.7617  SlogP: 3.0318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571406  Sterimol/B1: 2.46863  Sterimol/B2: 3.59655  Sterimol/B3: 4.86966
  Sterimol/B4: 6.12799  Sterimol/L: 23.0742 
 
 Surface and Volume Properties
  Accessible surface: 693.043  Positive charged surface: 371.58  Negative charged surface: 321.463  Volume: 379.125
  Hydrophobic surface: 580.471  Hydrophilic surface: 112.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.