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PUBCHEM-ZINC04481376

 MMsINC code: MMs03125339
Type: Neutral
Formula: C19H15N3O2S2
SMILES:   S1C=2N(C=C1C)C(=N)\C(=C/c1oc(Sc3ccc(cc3)C)cc1)\C(=O)N=2
InChI:   InChI=1/C19H15N3O2S2/c1-11-3-6-14(7-4-11)26-16-8-5-13(24-16)9-15-17(20)22-10-12(2)25-19(22)21-18(15)23/h3-10,20H,1-2H3/b15-9+,20-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.48 g/mol  logS: -7.48788  SlogP: 4.90619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163564  Sterimol/B1: 2.42099  Sterimol/B2: 5.03505  Sterimol/B3: 6.28113
  Sterimol/B4: 7.92665  Sterimol/L: 13.9186 
 
 Surface and Volume Properties
  Accessible surface: 617.96  Positive charged surface: 294.303  Negative charged surface: 323.657  Volume: 340.75
  Hydrophobic surface: 464.219  Hydrophilic surface: 153.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.