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ENAMINE-ZINC05578708

 MMsINC code: MMs01625508
Type: Neutral
Formula: C18H21N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(NC(=O)c2ncccc2)ccc1OC
InChI:   InChI=1/C18H21N3O4S/c1-25-16-9-8-14(20-18(22)15-7-3-4-10-19-15)13-17(16)26(23,24)21-11-5-2-6-12-21/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -2.96774  SlogP: 2.5171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568522  Sterimol/B1: 2.2228  Sterimol/B2: 3.83813  Sterimol/B3: 4.08629
  Sterimol/B4: 8.75084  Sterimol/L: 17.6442 
 
 Surface and Volume Properties
  Accessible surface: 612.609  Positive charged surface: 417.562  Negative charged surface: 195.048  Volume: 339.125
  Hydrophobic surface: 501.596  Hydrophilic surface: 111.013
 
 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.