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ENAMINE-ZINC03343401

 MMsINC code: MMs01384527
Type: Neutral
Formula: C20H14N4OS
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(=O)N\N=C\c1cccnc1
InChI:   InChI=1/C20H14N4OS/c25-20(24-22-13-14-5-3-9-21-12-14)16-11-18(19-8-4-10-26-19)23-17-7-2-1-6-15(16)17/h1-13H,(H,24,25)/b22-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.425 g/mol  logS: -4.88628  SlogP: 4.1222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000324587  Sterimol/B1: 2.16584  Sterimol/B2: 2.29883  Sterimol/B3: 2.52286
  Sterimol/B4: 11.3553  Sterimol/L: 17.558 
 
 Surface and Volume Properties
  Accessible surface: 616.841  Positive charged surface: 335.762  Negative charged surface: 275.544  Volume: 332.375
  Hydrophobic surface: 513.325  Hydrophilic surface: 103.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.