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CHEMBRIDGE-ZINC00210312

 MMsINC code: MMs00595979
Type: Tautomer
Formula: C11H14N2S
SMILES:   Sc1nc2c(n1C(CC)C)cccc2
InChI:   InChI=1/C11H14N2S/c1-3-8(2)13-10-7-5-4-6-9(10)12-11(13)14/h4-8H,3H2,1-2H3,(H,12,14)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.313 g/mol  logS: -4.1745  SlogP: 3.3915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119494  Sterimol/B1: 2.61137  Sterimol/B2: 2.72407  Sterimol/B3: 4.49432
  Sterimol/B4: 6.20768  Sterimol/L: 12.0805 
 
 Surface and Volume Properties
  Accessible surface: 410.176  Positive charged surface: 227.208  Negative charged surface: 182.968  Volume: 207.75
  Hydrophobic surface: 291.613  Hydrophilic surface: 118.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00595978
CHEMBRIDGE-ZINC00210312