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CHEMBLOCK-ZINC04576386

 MMsINC code: MMs00558093
Type: Neutral
Formula: C16H11N5OS2
SMILES:   S1\C(=C/c2c[nH]nc2-c2ccccc2)\C(=O)N(C1=N)c1sccn1
InChI:   InChI=1/C16H11N5OS2/c17-15-21(16-18-6-7-23-16)14(22)12(24-15)8-11-9-19-20-13(11)10-4-2-1-3-5-10/h1-9,17H,(H,19,20)/b12-8-,17-15-

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Potential Energy
Epot(MMFF94)=89.9494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.43 g/mol  logS: -5.31188  SlogP: 3.58887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103552  Sterimol/B1: 2.42272  Sterimol/B2: 2.60132  Sterimol/B3: 2.64134
  Sterimol/B4: 8.09725  Sterimol/L: 17.1161 
 
 Surface and Volume Properties
  Accessible surface: 560.981  Positive charged surface: 294.079  Negative charged surface: 266.902  Volume: 301.25
  Hydrophobic surface: 344.688  Hydrophilic surface: 216.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.