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ENAMINE-ZINC02635323

 MMsINC code: MMs01265172
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2c(nc1C1N(CCC1)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)cccc2
InChI:   InChI=1/C20H21N3O3S2/c1-22(2)28(25,26)15-11-9-14(10-12-15)20(24)23-13-5-7-17(23)19-21-16-6-3-4-8-18(16)27-19/h3-4,6,8-12,17H,5,7,13H2,1-2H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=92.5738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -4.17579  SlogP: 3.6194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686698  Sterimol/B1: 2.40825  Sterimol/B2: 3.87505  Sterimol/B3: 5.29989
  Sterimol/B4: 6.46397  Sterimol/L: 18.8076 
 
 Surface and Volume Properties
  Accessible surface: 653.66  Positive charged surface: 408.81  Negative charged surface: 244.85  Volume: 370.75
  Hydrophobic surface: 553.389  Hydrophilic surface: 100.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.