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PUBCHEM-ZINC03495602

 MMsINC code: MMs03015275
Type: Neutral
Formula: C14H16N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)NCC(C)C)cccc2
InChI:   InChI=1/C14H16N4OS2/c1-9(2)7-15-12(19)8-20-13-16-17-14-18(13)10-5-3-4-6-11(10)21-14/h3-6,9H,7-8H2,1-2H3,(H,15,19)

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Potential Energy
Epot(MMFF94)=59.6758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.441 g/mol  logS: -5.4335  SlogP: 2.5962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159688  Sterimol/B1: 2.37474  Sterimol/B2: 3.7008  Sterimol/B3: 4.32623
  Sterimol/B4: 5.46988  Sterimol/L: 18.3305 
 
 Surface and Volume Properties
  Accessible surface: 563.268  Positive charged surface: 304.9  Negative charged surface: 258.368  Volume: 289.375
  Hydrophobic surface: 383.776  Hydrophilic surface: 179.492
 
 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.