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PUBCHEM-ZINC06412094

 MMsINC code: MMs03715290
Type: Neutral
Formula: C12H15N3O3S2
SMILES:   S1C(CC)C(=O)N=C1Nc1scc(n1)CC(OCC)=O
InChI:   InChI=1/C12H15N3O3S2/c1-3-8-10(17)14-12(20-8)15-11-13-7(6-19-11)5-9(16)18-4-2/h6,8H,3-5H2,1-2H3,(H,13,14,15,17)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=24.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.402 g/mol  logS: -4.18941  SlogP: 2.06857  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0238069  Sterimol/B1: 2.3599  Sterimol/B2: 2.93654  Sterimol/B3: 3.57295
  Sterimol/B4: 6.13918  Sterimol/L: 18.5911 
 
 Surface and Volume Properties
  Accessible surface: 552.6  Positive charged surface: 343.277  Negative charged surface: 209.323  Volume: 271.125
  Hydrophobic surface: 331.986  Hydrophilic surface: 220.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.