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CHEMDIV-ZINC03621101

 MMsINC code: MMs00911582
Type: Neutral
Formula: C24H21N3O5S2
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)c1cc(S(=O)(=O)Nc2cc(ccc2)C(O)=O)ccc
1)C
InChI:   InChI=1/C24H21N3O5S2/c1-14-8-9-19-20(13-25)23(33-21(19)10-14)26-22(28)15-4-3-7-18(12-15)34(31,32)27-17-6-2-5-16(11-17)24(29)30/h2-7,11-12,14,27H,8-10H2,1H3,(H,26,28)(H,29,30)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=89.1569 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: 0.0908455  Sterimol/B1: 3.68424  Sterimol/B2: 4.27971  Sterimol/B3: 6.03365
  Sterimol/B4: 7.70341  Sterimol/L: 18.2207 
 
 Surface and Volume Properties
  Accessible surface: 747.938  Positive charged surface: 416.508  Negative charged surface: 331.431  Volume: 428.25
  Hydrophobic surface: 456.612  Hydrophilic surface: 291.326
 
 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


MMs00911583
CHEMDIV-ZINC03621101