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ENAMINE-ZINC02657165

 MMsINC code: MMs01279762
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1ccnc1NC(=O)c1cc(S(=O)(=O)N(CCCC)c2ccccc2)ccc1
InChI:   InChI=1/C20H21N3O3S2/c1-2-3-13-23(17-9-5-4-6-10-17)28(25,26)18-11-7-8-16(15-18)19(24)22-20-21-12-14-27-20/h4-12,14-15H,2-3,13H2,1H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -5.60786  SlogP: 4.3908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867969  Sterimol/B1: 2.40264  Sterimol/B2: 2.51692  Sterimol/B3: 6.3568
  Sterimol/B4: 8.85757  Sterimol/L: 18.5 
 
 Surface and Volume Properties
  Accessible surface: 646.723  Positive charged surface: 354.616  Negative charged surface: 292.107  Volume: 376.125
  Hydrophobic surface: 505.655  Hydrophilic surface: 141.068
 
 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.