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ASINEX-ZINC00296884

 MMsINC code: MMs00112411
Type: Neutral
Formula: C14H18N2OS2
SMILES:   s1c2CCCCc2c2c1N=C(SCC)N(CC)C2=O
InChI:   InChI=1/C14H18N2OS2/c1-3-16-13(17)11-9-7-5-6-8-10(9)19-12(11)15-14(16)18-4-2/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.443 g/mol  logS: -4.84154  SlogP: 3.84314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041528  Sterimol/B1: 2.16451  Sterimol/B2: 2.40117  Sterimol/B3: 3.83304
  Sterimol/B4: 7.7248  Sterimol/L: 14.913 
 
 Surface and Volume Properties
  Accessible surface: 511.961  Positive charged surface: 352.523  Negative charged surface: 159.438  Volume: 276
  Hydrophobic surface: 415.572  Hydrophilic surface: 96.389
 
 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.