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ENAMINE-ZINC03547249

 MMsINC code: MMs01501398
Type: Neutral
Formula: C21H21N3O3S2
SMILES:   s1c2c(nc1\C=C\C(=O)N1CCN(S(=O)(=O)c3ccc(cc3)C)CC1)cccc2
InChI:   InChI=1/C21H21N3O3S2/c1-16-6-8-17(9-7-16)29(26,27)24-14-12-23(13-15-24)21(25)11-10-20-22-18-4-2-3-5-19(18)28-20/h2-11H,12-15H2,1H3/b11-10+

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Potential Energy
Epot(MMFF94)=84.0787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.549 g/mol  logS: -4.77843  SlogP: 3.15102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529965  Sterimol/B1: 2.43804  Sterimol/B2: 2.52837  Sterimol/B3: 5.81943
  Sterimol/B4: 8.37037  Sterimol/L: 20.7723 
 
 Surface and Volume Properties
  Accessible surface: 691.955  Positive charged surface: 381.574  Negative charged surface: 310.381  Volume: 384.375
  Hydrophobic surface: 571.41  Hydrophilic surface: 120.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.