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ASINEX-ZINC00151863

 MMsINC code: MMs00082953
Type: Neutral
Formula: C12H14N2OS2
SMILES:   s1c2CCCCc2c2c1N=C(SC)N(C)C2=O
InChI:   InChI=1/C12H14N2OS2/c1-14-11(15)9-7-5-3-4-6-8(7)17-10(9)13-12(14)16-2/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.389 g/mol  logS: -4.18712  SlogP: 3.06294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327524  Sterimol/B1: 2.30259  Sterimol/B2: 2.88928  Sterimol/B3: 3.01783
  Sterimol/B4: 6.96693  Sterimol/L: 13.9375 
 
 Surface and Volume Properties
  Accessible surface: 462.308  Positive charged surface: 307.578  Negative charged surface: 154.729  Volume: 241.125
  Hydrophobic surface: 391.243  Hydrophilic surface: 71.065
 
 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.