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NCID-ZINC03954430

 MMsINC code: MMs02382318
Type: Neutral
Formula: C17H16N2S
SMILES:   S(Cc1c2c(cccc2)c(c2c1cccc2)C)C(N)=N
InChI:   InChI=1/C17H16N2S/c1-11-12-6-2-4-8-14(12)16(10-20-17(18)19)15-9-5-3-7-13(11)15/h2-9H,10H2,1H3,(H3,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.395 g/mol  logS: -7.11528  SlogP: 4.69449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546765  Sterimol/B1: 1.57414  Sterimol/B2: 4.75879  Sterimol/B3: 6.01986
  Sterimol/B4: 6.03274  Sterimol/L: 13.628 
 
 Surface and Volume Properties
  Accessible surface: 497.298  Positive charged surface: 272.497  Negative charged surface: 205.77  Volume: 275.375
  Hydrophobic surface: 349.879  Hydrophilic surface: 147.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.