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ASINEX-ZINC04861699

 MMsINC code: MMs00388310
Type: Neutral
Formula: C12H14N4O3S2
SMILES:   s1cc(nc1NC(=O)CSC1=[NH+]C([O-])=C(CC)C(=O)N1)C
InChI:   InChI=1/C12H14N4O3S2/c1-3-7-9(18)15-12(16-10(7)19)21-5-8(17)14-11-13-6(2)4-20-11/h4H,3,5H2,1-2H3,(H,13,14,17)(H2,15,16,18,19)

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Potential Energy
Epot(MMFF94)=-4.97257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.401 g/mol  logS: -4.22715  SlogP: -0.25828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136652  Sterimol/B1: 2.18651  Sterimol/B2: 2.7652  Sterimol/B3: 3.55279
  Sterimol/B4: 5.43349  Sterimol/L: 18.915 
 
 Surface and Volume Properties
  Accessible surface: 551.685  Positive charged surface: 308.919  Negative charged surface: 242.766  Volume: 273.25
  Hydrophobic surface: 303.166  Hydrophilic surface: 248.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 2
  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.