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IFLAB-ZINC02694936

 MMsINC code: MMs01994851
Type: Neutral
Formula: C16H21N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N3CCCCC3)ccc2nc1NC(=O)CCC
InChI:   InChI=1/C16H21N3O3S2/c1-2-6-15(20)18-16-17-13-8-7-12(11-14(13)23-16)24(21,22)19-9-4-3-5-10-19/h7-8,11H,2-6,9-10H2,1H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.494 g/mol  logS: -4.26588  SlogP: 3.2095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428092  Sterimol/B1: 3.13743  Sterimol/B2: 3.58357  Sterimol/B3: 4.7365
  Sterimol/B4: 4.96656  Sterimol/L: 19.743 
 
 Surface and Volume Properties
  Accessible surface: 606.162  Positive charged surface: 387.259  Negative charged surface: 218.903  Volume: 326
  Hydrophobic surface: 456.124  Hydrophilic surface: 150.038
 
 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.