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NCID-ZINC04933489

 MMsINC code: MMs02416579
Type: Neutral
Formula: C14H16N2S2
SMILES:   s1cccc1/C(=N/N=C(\CC)/c1sccc1)/CC
InChI:   InChI=1/C14H16N2S2/c1-3-11(13-7-5-9-17-13)15-16-12(4-2)14-8-6-10-18-14/h5-10H,3-4H2,1-2H3/b15-11-,16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.428 g/mol  logS: -4.1221  SlogP: 4.823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579687  Sterimol/B1: 2.11821  Sterimol/B2: 3.59801  Sterimol/B3: 4.1094
  Sterimol/B4: 7.70256  Sterimol/L: 13.3748 
 
 Surface and Volume Properties
  Accessible surface: 504.126  Positive charged surface: 258.662  Negative charged surface: 245.464  Volume: 268.375
  Hydrophobic surface: 445.793  Hydrophilic surface: 58.333
 
 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.