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PUBCHEM-ZINC03858923

 MMsINC code: MMs03078052
Type: Neutral
Formula: C19H16N4O2S
SMILES:   S1C=2N(NC1=C(C)C)C(=N)\C(=C/c1oc(cc1)-c1ccccc1)\C(=O)N=2
InChI:   InChI=1/C19H16N4O2S/c1-11(2)18-22-23-16(20)14(17(24)21-19(23)26-18)10-13-8-9-15(25-13)12-6-4-3-5-7-12/h3-10,20,22H,1-2H3/b14-10-,20-16+

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Potential Energy
Epot(MMFF94)=96.4077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.429 g/mol  logS: -6.25607  SlogP: 4.00827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208014  Sterimol/B1: 2.18971  Sterimol/B2: 4.2271  Sterimol/B3: 5.26199
  Sterimol/B4: 5.35408  Sterimol/L: 18.2267 
 
 Surface and Volume Properties
  Accessible surface: 603.745  Positive charged surface: 321.928  Negative charged surface: 281.817  Volume: 332.25
  Hydrophobic surface: 434.087  Hydrophilic surface: 169.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.