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CHEMBLOCK-ZINC00079451

 MMsINC code: MMs00494517
Type: Neutral
Formula: C16H11N3S2
SMILES:   s1c2c(nc1Sc1nnc(c3c1cccc3)C)cccc2
InChI:   InChI=1/C16H11N3S2/c1-10-11-6-2-3-7-12(11)15(19-18-10)21-16-17-13-8-4-5-9-14(13)20-16/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=101.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.417 g/mol  logS: -6.7542  SlogP: 4.69912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00282408  Sterimol/B1: 2.19394  Sterimol/B2: 2.28023  Sterimol/B3: 2.51216
  Sterimol/B4: 7.53742  Sterimol/L: 16.4747 
 
 Surface and Volume Properties
  Accessible surface: 510.617  Positive charged surface: 247.233  Negative charged surface: 252.482  Volume: 276.875
  Hydrophobic surface: 451.915  Hydrophilic surface: 58.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.