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PUBCHEM-ZINC04231551

 MMsINC code: MMs03104993
Type: Neutral
Formula: C19H16N4O2S2
SMILES:   S\1c2cc(NC(=O)C)ccc2N(CC)/C/1=N\C(=O)c1cc2scnc2cc1
InChI:   InChI=1/C19H16N4O2S2/c1-3-23-15-7-5-13(21-11(2)24)9-17(15)27-19(23)22-18(25)12-4-6-14-16(8-12)26-10-20-14/h4-10H,3H2,1-2H3,(H,21,24)/b22-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.495 g/mol  logS: -5.58322  SlogP: 4.3831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796507  Sterimol/B1: 1.969  Sterimol/B2: 3.4429  Sterimol/B3: 5.18471
  Sterimol/B4: 7.72067  Sterimol/L: 18.2951 
 
 Surface and Volume Properties
  Accessible surface: 613.838  Positive charged surface: 328.581  Negative charged surface: 285.257  Volume: 346.625
  Hydrophobic surface: 397.179  Hydrophilic surface: 216.659
 
 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.