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CHEMBLOCK-ZINC00118383

 MMsINC code: MMs00500228
Type: Neutral
Formula: C12H14N4OS
SMILES:   S(CC(=O)Nc1ccccc1CC)c1[nH]ncn1
InChI:   InChI=1/C12H14N4OS/c1-2-9-5-3-4-6-10(9)15-11(17)7-18-12-13-8-14-16-12/h3-6,8H,2,7H2,1H3,(H,15,17)(H,13,14,16)

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Potential Energy
Epot(MMFF94)=60.5947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.337 g/mol  logS: -4.27864  SlogP: 2.09787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271867  Sterimol/B1: 2.21168  Sterimol/B2: 2.52604  Sterimol/B3: 3.46933
  Sterimol/B4: 7.46339  Sterimol/L: 15.5418 
 
 Surface and Volume Properties
  Accessible surface: 498.715  Positive charged surface: 310.605  Negative charged surface: 188.111  Volume: 245.625
  Hydrophobic surface: 287.524  Hydrophilic surface: 211.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.