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PUBCHEM-ZINC00326533

 MMsINC code: MMs02655121
Type: Neutral
Formula: C16H19N3O2S2
SMILES:   s1cccc1C(=O)N(CC(=O)Nc1sccn1)C1CCCCC1
InChI:   InChI=1/C16H19N3O2S2/c20-14(18-16-17-8-10-23-16)11-19(12-5-2-1-3-6-12)15(21)13-7-4-9-22-13/h4,7-10,12H,1-3,5-6,11H2,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.479 g/mol  logS: -4.17063  SlogP: 3.6182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117882  Sterimol/B1: 2.45539  Sterimol/B2: 2.85973  Sterimol/B3: 4.32279
  Sterimol/B4: 9.08181  Sterimol/L: 14.9101 
 
 Surface and Volume Properties
  Accessible surface: 561.787  Positive charged surface: 353.342  Negative charged surface: 208.445  Volume: 312.375
  Hydrophobic surface: 485.264  Hydrophilic surface: 76.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.