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ENAMINE-ZINC01958139

 MMsINC code: MMs01246628
Type: Neutral
Formula: C20H23N5O3S3
SMILES:   s1c(nnc1\N=C\c1sccc1)NC(=O)c1ccc(S(=O)(=O)N(CCC)CCC)cc1
InChI:   InChI=1/C20H23N5O3S3/c1-3-11-25(12-4-2)31(27,28)17-9-7-15(8-10-17)18(26)22-20-24-23-19(30-20)21-14-16-6-5-13-29-16/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,22,24,26)/b21-14+

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Potential Energy
Epot(MMFF94)=58.5098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.634 g/mol  logS: -6.59775  SlogP: 4.4132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303529  Sterimol/B1: 2.02459  Sterimol/B2: 2.89707  Sterimol/B3: 5.52688
  Sterimol/B4: 8.12637  Sterimol/L: 24.4368 
 
 Surface and Volume Properties
  Accessible surface: 761.127  Positive charged surface: 390.31  Negative charged surface: 370.816  Volume: 420.75
  Hydrophobic surface: 543.215  Hydrophilic surface: 217.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.