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CHEMDIV-ZINC04794072

 MMsINC code: MMs00957147
Type: Neutral
Formula: C21H26BrN3O4S2
SMILES:   Brc1sc(S(=O)(=O)N2CCC(CC2)C(=O)N2CCN(CC2)c2cc(OC)ccc2)cc1
InChI:   InChI=1/C21H26BrN3O4S2/c1-29-18-4-2-3-17(15-18)23-11-13-24(14-12-23)21(26)16-7-9-25(10-8-16)31(27,28)20-6-5-19(22)30-20/h2-6,15-16H,7-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.492 g/mol  logS: -4.96151  SlogP: 3.2687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412947  Sterimol/B1: 3.63188  Sterimol/B2: 3.85678  Sterimol/B3: 5.62656
  Sterimol/B4: 5.64794  Sterimol/L: 22.597 
 
 Surface and Volume Properties
  Accessible surface: 744.758  Positive charged surface: 426.086  Negative charged surface: 318.672  Volume: 430.25
  Hydrophobic surface: 644.005  Hydrophilic surface: 100.753
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.