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CHEMDIV-ZINC02603294

 MMsINC code: MMs00883640
Type: Neutral
Formula: C15H17BrN2O3S2
SMILES:   Brc1sc(S(=O)(=O)N2CCN(CC2)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C15H17BrN2O3S2/c1-21-13-4-2-12(3-5-13)17-8-10-18(11-9-17)23(19,20)15-7-6-14(16)22-15/h2-7H,8-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.348 g/mol  logS: -4.58607  SlogP: 3.0301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411014  Sterimol/B1: 3.33343  Sterimol/B2: 4.13092  Sterimol/B3: 4.33227
  Sterimol/B4: 4.65181  Sterimol/L: 19.7932 
 
 Surface and Volume Properties
  Accessible surface: 593.122  Positive charged surface: 308.362  Negative charged surface: 284.76  Volume: 327.75
  Hydrophobic surface: 515.83  Hydrophilic surface: 77.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.