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PUBCHEM-ZINC05724803

 MMsINC code: MMs03360059
Type: Neutral
Formula: C14H19N3S2
SMILES:   s1c(nnc1SCc1cc(cc(c1)C)C(C)(C)C)N
InChI:   InChI=1/C14H19N3S2/c1-9-5-10(7-11(6-9)14(2,3)4)8-18-13-17-16-12(15)19-13/h5-7H,8H2,1-4H3,(H2,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.459 g/mol  logS: -6.92851  SlogP: 4.28492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055804  Sterimol/B1: 2.10283  Sterimol/B2: 3.54587  Sterimol/B3: 3.7533
  Sterimol/B4: 8.16908  Sterimol/L: 16.5284 
 
 Surface and Volume Properties
  Accessible surface: 547.889  Positive charged surface: 318.056  Negative charged surface: 229.833  Volume: 284.25
  Hydrophobic surface: 330  Hydrophilic surface: 217.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.