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ENAMINE-ZINC03384595

 MMsINC code: MMs01409487
Type: Neutral
Formula: C24H20N4O5S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4c3cccc4)ccc
2)cc1
InChI:   InChI=1/C24H20N4O5S3/c29-23(26-19-8-10-20(11-9-19)35(30,31)27-24-25-13-15-34-24)18-5-3-6-21(16-18)36(32,33)28-14-12-17-4-1-2-7-22(17)28/h1-11,13,15-16H,12,14H2,(H,25,27)(H,26,29)

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Potential Energy
Epot(MMFF94)=99.7171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.645 g/mol  logS: -6.40937  SlogP: 3.94757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612395  Sterimol/B1: 2.52562  Sterimol/B2: 4.29648  Sterimol/B3: 4.98444
  Sterimol/B4: 9.69431  Sterimol/L: 20.0833 
 
 Surface and Volume Properties
  Accessible surface: 772.605  Positive charged surface: 399.355  Negative charged surface: 373.25  Volume: 447.125
  Hydrophobic surface: 567.857  Hydrophilic surface: 204.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.