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CHEMDIV-ZINC03061656

 MMsINC code: MMs00909197
Type: Neutral
Formula: C24H25BrN2O4S
SMILES:   Brc1ccc(S(=O)(=O)Cc2oc(cc2)C(=O)N2CCN(CC2)c2cccc(C)c2C)cc1
InChI:   InChI=1/C24H25BrN2O4S/c1-17-4-3-5-22(18(17)2)26-12-14-27(15-13-26)24(28)23-11-8-20(31-23)16-32(29,30)21-9-6-19(25)7-10-21/h3-11H,12-16H2,1-2H3

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Potential Energy
Epot(MMFF94)=170.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.444 g/mol  logS: -6.83347  SlogP: 4.86164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603074  Sterimol/B1: 3.48802  Sterimol/B2: 3.81104  Sterimol/B3: 5.16455
  Sterimol/B4: 9.35237  Sterimol/L: 20.0455 
 
 Surface and Volume Properties
  Accessible surface: 761.65  Positive charged surface: 405.806  Negative charged surface: 355.844  Volume: 439.5
  Hydrophobic surface: 665.109  Hydrophilic surface: 96.541
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.