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ASINEX-ZINC00294947

 MMsINC code: MMs00111747
Type: Neutral
Formula: C13H16N2OS2
SMILES:   s1c2CCCCc2c2c1N=C(SC)N(CC)C2=O
InChI:   InChI=1/C13H16N2OS2/c1-3-15-12(16)10-8-6-4-5-7-9(8)18-11(10)14-13(15)17-2/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.416 g/mol  logS: -4.51433  SlogP: 3.45304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495457  Sterimol/B1: 2.17281  Sterimol/B2: 2.29275  Sterimol/B3: 3.82342
  Sterimol/B4: 7.04762  Sterimol/L: 13.6736 
 
 Surface and Volume Properties
  Accessible surface: 479.786  Positive charged surface: 311.545  Negative charged surface: 168.241  Volume: 256
  Hydrophobic surface: 399.161  Hydrophilic surface: 80.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.