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CHEMBLOCK-ZINC04742948

 MMsINC code: MMs00575544
Type: Neutral
Formula: C13H12N2O2S2
SMILES:   s1c(N)c(C#N)c(C)c1S(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C13H12N2O2S2/c1-8-3-5-10(6-4-8)19(16,17)13-9(2)11(7-14)12(15)18-13/h3-6H,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=64.0561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.383 g/mol  logS: -4.3319  SlogP: 2.65162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149047  Sterimol/B1: 2.79406  Sterimol/B2: 4.07662  Sterimol/B3: 4.51559
  Sterimol/B4: 6.14576  Sterimol/L: 13.9723 
 
 Surface and Volume Properties
  Accessible surface: 486.734  Positive charged surface: 232.153  Negative charged surface: 254.58  Volume: 255.125
  Hydrophobic surface: 308.665  Hydrophilic surface: 178.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.