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PUBCHEM-ZINC03121537

 MMsINC code: MMs02996428
Type: Neutral
Formula: C15H16N4OS3
SMILES:   S(C)c1nc(SCC(=O)N\N=C\c2ccccc2)nc(SC)c1
InChI:   InChI=1/C15H16N4OS3/c1-21-13-8-14(22-2)18-15(17-13)23-10-12(20)19-16-9-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,19,20)/b16-9+

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Potential Energy
Epot(MMFF94)=40.2626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.518 g/mol  logS: -6.75591  SlogP: 3.1628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00457185  Sterimol/B1: 2.37475  Sterimol/B2: 2.3765  Sterimol/B3: 2.55135
  Sterimol/B4: 8.81454  Sterimol/L: 19.9293 
 
 Surface and Volume Properties
  Accessible surface: 629.125  Positive charged surface: 323.139  Negative charged surface: 305.986  Volume: 328.625
  Hydrophobic surface: 399.565  Hydrophilic surface: 229.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.