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ENAMINE-ZINC03523932

 MMsINC code: MMs01490665
Type: Neutral
Formula: C15H17N3O4S3
SMILES:   s1cccc1C(=O)NCC(=O)N1CCN(S(=O)(=O)c2sccc2)CC1
InChI:   InChI=1/C15H17N3O4S3/c19-13(11-16-15(20)12-3-1-9-23-12)17-5-7-18(8-6-17)25(21,22)14-4-2-10-24-14/h1-4,9-10H,5-8,11H2,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.516 g/mol  logS: -3.22601  SlogP: 1.0725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636974  Sterimol/B1: 3.62702  Sterimol/B2: 3.67  Sterimol/B3: 4.51884
  Sterimol/B4: 5.53336  Sterimol/L: 19.1501 
 
 Surface and Volume Properties
  Accessible surface: 615.016  Positive charged surface: 308.444  Negative charged surface: 306.572  Volume: 330.875
  Hydrophobic surface: 480.06  Hydrophilic surface: 134.956
 
 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.