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CHEMBLOCK-ZINC01431852

 MMsINC code: MMs00524135
Type: Neutral
Formula: C18H19N3O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1occc1)c1cc2CC(=O)N(c2cc1)C
InChI:   InChI=1/C18H19N3O5S/c1-19-15-5-4-14(11-13(15)12-17(19)22)27(24,25)21-8-6-20(7-9-21)18(23)16-3-2-10-26-16/h2-5,10-11H,6-9,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.432 g/mol  logS: -3.3133  SlogP: 0.94517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087716  Sterimol/B1: 2.15718  Sterimol/B2: 4.69084  Sterimol/B3: 5.03966
  Sterimol/B4: 6.37363  Sterimol/L: 17.2008 
 
 Surface and Volume Properties
  Accessible surface: 609.454  Positive charged surface: 384.597  Negative charged surface: 224.857  Volume: 339.5
  Hydrophobic surface: 472.395  Hydrophilic surface: 137.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.