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ENAMINE-ZINC02840635

 MMsINC code: MMs01287867
Type: Neutral
Formula: C20H19N3O3S2
SMILES:   s1cc(nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)-c1ccccc1
InChI:   InChI=1/C20H19N3O3S2/c24-19(22-20-21-18(14-27-20)15-6-2-1-3-7-15)16-8-10-17(11-9-16)28(25,26)23-12-4-5-13-23/h1-3,6-11,14H,4-5,12-13H2,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.522 g/mol  logS: -5.68736  SlogP: 3.8469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389969  Sterimol/B1: 3.02055  Sterimol/B2: 4.03611  Sterimol/B3: 4.53425
  Sterimol/B4: 6.4068  Sterimol/L: 20.2237 
 
 Surface and Volume Properties
  Accessible surface: 665.59  Positive charged surface: 363.36  Negative charged surface: 302.23  Volume: 367.25
  Hydrophobic surface: 548.302  Hydrophilic surface: 117.288
 
 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.