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ENAMINE-ZINC00953335

 MMsINC code: MMs01236744
Type: Neutral
Formula: C24H23N3O3S3
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C2CCN(S(=O)(=O)c3sccc3)CC2)cc1)C
InChI:   InChI=1/C24H23N3O3S3/c1-16-4-9-20-21(15-16)32-24(26-20)18-5-7-19(8-6-18)25-23(28)17-10-12-27(13-11-17)33(29,30)22-3-2-14-31-22/h2-9,14-15,17H,10-13H2,1H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=87.2644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.664 g/mol  logS: -7.41343  SlogP: 5.37262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190945  Sterimol/B1: 3.80752  Sterimol/B2: 4.03828  Sterimol/B3: 4.42471
  Sterimol/B4: 4.62988  Sterimol/L: 25.9914 
 
 Surface and Volume Properties
  Accessible surface: 783.004  Positive charged surface: 417.279  Negative charged surface: 365.725  Volume: 438.5
  Hydrophobic surface: 668.049  Hydrophilic surface: 114.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.