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PUBCHEM-ZINC06364115

 MMsINC code: MMs03688248
Type: Neutral
Formula: C16H23N3OS3
SMILES:   s1cc(nc1NC(=O)CSc1scc(n1)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C16H23N3OS3/c1-15(2,3)10-7-21-13(17-10)19-12(20)9-23-14-18-11(8-22-14)16(4,5)6/h7-8H,9H2,1-6H3,(H,17,19,20)

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Potential Energy
Epot(MMFF94)=66.7658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.578 g/mol  logS: -5.18285  SlogP: 4.9254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245794  Sterimol/B1: 2.21166  Sterimol/B2: 3.82304  Sterimol/B3: 4.28109
  Sterimol/B4: 4.89202  Sterimol/L: 20.3523 
 
 Surface and Volume Properties
  Accessible surface: 641.408  Positive charged surface: 375.391  Negative charged surface: 266.017  Volume: 345.875
  Hydrophobic surface: 419.82  Hydrophilic surface: 221.588
 
 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.