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PUBCHEM-ZINC01089685

 MMsINC code: MMs02767476
Type: Neutral
Formula: C20H15N3OS2
SMILES:   s1ccnc1N1C(=N\C(=C\c2ccc(SC)cc2)\C1=O)c1ccccc1
InChI:   InChI=1/C20H15N3OS2/c1-25-16-9-7-14(8-10-16)13-17-19(24)23(20-21-11-12-26-20)18(22-17)15-5-3-2-4-6-15/h2-13H,1H3/b17-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.492 g/mol  logS: -6.71184  SlogP: 4.6995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356312  Sterimol/B1: 2.65664  Sterimol/B2: 3.60322  Sterimol/B3: 4.49833
  Sterimol/B4: 6.53694  Sterimol/L: 17.7043 
 
 Surface and Volume Properties
  Accessible surface: 613.384  Positive charged surface: 336.278  Negative charged surface: 277.107  Volume: 342.625
  Hydrophobic surface: 515.341  Hydrophilic surface: 98.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.