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CHEMBLOCK-ZINC00141431

 MMsINC code: MMs00501722
Type: Tautomer
Formula: C11H19N3S
SMILES:   S(C(CN(C)C)C)c1nc(cc(n1)C)C
InChI:   InChI=1/C11H19N3S/c1-8-6-9(2)13-11(12-8)15-10(3)7-14(4)5/h6,10H,7H2,1-5H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.36 g/mol  logS: -2.76276  SlogP: 2.13564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108272  Sterimol/B1: 2.07712  Sterimol/B2: 3.09297  Sterimol/B3: 4.76711
  Sterimol/B4: 6.90238  Sterimol/L: 13.7426 
 
 Surface and Volume Properties
  Accessible surface: 473.285  Positive charged surface: 354.388  Negative charged surface: 118.897  Volume: 235.875
  Hydrophobic surface: 406.258  Hydrophilic surface: 67.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00501721
CHEMBLOCK-ZINC00141431