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IBS-ZINC00953708

 MMsINC code: MMs01759072
Type: Neutral
Formula: C24H23BrN2O3S
SMILES:   Brc1ccc(cc1)CNC(=O)C1N(S(=O)(=O)c2ccc(cc2)C)Cc2c(C1)cccc2
InChI:   InChI=1/C24H23BrN2O3S/c1-17-6-12-22(13-7-17)31(29,30)27-16-20-5-3-2-4-19(20)14-23(27)24(28)26-15-18-8-10-21(25)11-9-18/h2-13,23H,14-16H2,1H3,(H,26,28)/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=98.7098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.429 g/mol  logS: -6.75499  SlogP: 4.72229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125892  Sterimol/B1: 2.52295  Sterimol/B2: 3.14216  Sterimol/B3: 5.78273
  Sterimol/B4: 10.0554  Sterimol/L: 18.7866 
 
 Surface and Volume Properties
  Accessible surface: 718.096  Positive charged surface: 369.187  Negative charged surface: 348.909  Volume: 423.875
  Hydrophobic surface: 646.537  Hydrophilic surface: 71.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.