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CHEMDIV-ZINC03621090

 MMsINC code: MMs00911580
Type: Neutral
Formula: C24H21N3O5S2
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)c1cc(S(=O)(=O)Nc2ccc(cc2)C(O)=O)ccc
1)C
InChI:   InChI=1/C24H21N3O5S2/c1-14-5-10-19-20(13-25)23(33-21(19)11-14)26-22(28)16-3-2-4-18(12-16)34(31,32)27-17-8-6-15(7-9-17)24(29)30/h2-4,6-9,12,14,27H,5,10-11H2,1H3,(H,26,28)(H,29,30)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=88.0743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.58 g/mol  logS: -6.90608  SlogP: 4.49582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569061  Sterimol/B1: 2.58908  Sterimol/B2: 4.78571  Sterimol/B3: 5.74677
  Sterimol/B4: 6.14148  Sterimol/L: 21.9677 
 
 Surface and Volume Properties
  Accessible surface: 748.654  Positive charged surface: 417.284  Negative charged surface: 331.369  Volume: 431.125
  Hydrophobic surface: 452.209  Hydrophilic surface: 296.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs00911581
CHEMDIV-ZINC03621090