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ASINEX-ZINC00351159

 MMsINC code: MMs00122681
Type: Neutral
Formula: C16H19N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)N1CCCC1)NC2=O
InChI:   InChI=1/C16H19N3O2S2/c20-12(19-7-3-4-8-19)9-22-16-17-14(21)13-10-5-1-2-6-11(10)23-15(13)18-16/h1-9H2,(H,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.479 g/mol  logS: -4.91207  SlogP: 2.71334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170624  Sterimol/B1: 2.59443  Sterimol/B2: 3.40489  Sterimol/B3: 4.25111
  Sterimol/B4: 5.1877  Sterimol/L: 18.1007 
 
 Surface and Volume Properties
  Accessible surface: 580.997  Positive charged surface: 397.847  Negative charged surface: 183.15  Volume: 311.25
  Hydrophobic surface: 435.468  Hydrophilic surface: 145.529
 
 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.