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ENAMINE-ZINC02654997

 MMsINC code: MMs01278171
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2c(nc1NC(=O)\C=C\c1ccc(S(=O)(=O)N(CC)CC)cc1)cccc2
InChI:   InChI=1/C20H21N3O3S2/c1-3-23(4-2)28(25,26)16-12-9-15(10-13-16)11-14-19(24)22-20-21-17-7-5-6-8-18(17)27-20/h5-14H,3-4H2,1-2H3,(H,21,22,24)/b14-11+

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Potential Energy
Epot(MMFF94)=55.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -5.71552  SlogP: 3.9787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024503  Sterimol/B1: 2.42473  Sterimol/B2: 2.55528  Sterimol/B3: 5.27601
  Sterimol/B4: 6.61549  Sterimol/L: 22.201 
 
 Surface and Volume Properties
  Accessible surface: 682.854  Positive charged surface: 371.983  Negative charged surface: 310.871  Volume: 377.75
  Hydrophobic surface: 501.133  Hydrophilic surface: 181.721
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.