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CHEMBRIDGE-ZINC00440730

 MMsINC code: MMs00616041
Type: Neutral
Formula: C16H20N2OS2
SMILES:   s1c2CCCCc2c2c1N=C(SCC)N(CC(C)=C)C2=O
InChI:   InChI=1/C16H20N2OS2/c1-4-20-16-17-14-13(15(19)18(16)9-10(2)3)11-7-5-6-8-12(11)21-14/h2,4-9H2,1,3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.481 g/mol  logS: -5.02751  SlogP: 4.39934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544851  Sterimol/B1: 2.53133  Sterimol/B2: 3.23422  Sterimol/B3: 3.45545
  Sterimol/B4: 8.62114  Sterimol/L: 14.8622 
 
 Surface and Volume Properties
  Accessible surface: 549.062  Positive charged surface: 372.877  Negative charged surface: 176.185  Volume: 304
  Hydrophobic surface: 441.167  Hydrophilic surface: 107.895
 
 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.