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MAYBRIDGE-ZINC04376795

 MMsINC code: MMs02172587
Type: Neutral
Formula: C12H18N4S2
SMILES:   S(Cc1cc(C)c(cc1C)CSC(N)=N)C(N)=N
InChI:   InChI=1/C12H18N4S2/c1-7-3-10(6-18-12(15)16)8(2)4-9(7)5-17-11(13)14/h3-4H,5-6H2,1-2H3,(H3,13,14)(H3,15,16)

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Potential Energy
Epot(MMFF94)=-1.19366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.436 g/mol  logS: -5.33416  SlogP: 3.08958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504764  Sterimol/B1: 2.32163  Sterimol/B2: 3.21679  Sterimol/B3: 3.2403
  Sterimol/B4: 7.21421  Sterimol/L: 17.4018 
 
 Surface and Volume Properties
  Accessible surface: 526.755  Positive charged surface: 337.964  Negative charged surface: 188.79  Volume: 270.125
  Hydrophobic surface: 222.455  Hydrophilic surface: 304.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.