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NCID-ZINC04783053

 MMsINC code: MMs02405521
Type: Neutral
Formula: C12H16N2OS
SMILES:   S(CC(=O)c1c(cc(cc1C)C)C)C(N)=N
InChI:   InChI=1/C12H16N2OS/c1-7-4-8(2)11(9(3)5-7)10(15)6-16-12(13)14/h4-5H,6H2,1-3H3,(H3,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.339 g/mol  logS: -4.63871  SlogP: 2.42123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789343  Sterimol/B1: 1.74505  Sterimol/B2: 4.70568  Sterimol/B3: 4.79598
  Sterimol/B4: 5.79006  Sterimol/L: 14.7215 
 
 Surface and Volume Properties
  Accessible surface: 466.107  Positive charged surface: 266.588  Negative charged surface: 199.519  Volume: 233.25
  Hydrophobic surface: 289.361  Hydrophilic surface: 176.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.