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CHEMDIV-ZINC06721506

MMsINC code: MMs01001117

Type: Neutral
Formula: C16H14N4O2S
SMILES:   S1C2N(c3c(cccc3)C2(O)N=C1Nc1ncccc1)C(=O)C
InChI:   InChI=1/C16H14N4O2S/c1-10(21)20-12-7-3-2-6-11(12)16(22)14(20)23-15(19-16)18-13-8-4-5-9-17-13/h2-9,14,22H,1H3,(H,17,18,19)/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=125.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.38 g/mol  logS: -3.68589  SlogP: 2.4457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301486  Sterimol/B1: 2.30774  Sterimol/B2: 3.09162  Sterimol/B3: 3.70004
  Sterimol/B4: 7.70494  Sterimol/L: 16.2033 
 
 Surface and Volume Properties
  Accessible surface: 526.968  Positive charged surface: 323.427  Negative charged surface: 203.54  Volume: 288.75
  Hydrophobic surface: 387.903  Hydrophilic surface: 139.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.