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PUBCHEM-ZINC06424586

 MMsINC code: MMs03724235
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-/m0/s1

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Potential Energy
Epot(MMFF94)=24.4375 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: 0.0262235  Sterimol/B1: 2.22545  Sterimol/B2: 2.8159  Sterimol/B3: 3.44292
  Sterimol/B4: 6.47882  Sterimol/L: 18.0833 
 
 Surface and Volume Properties
  Accessible surface: 554.043  Positive charged surface: 343.971  Negative charged surface: 210.072  Volume: 271.125
  Hydrophobic surface: 331.587  Hydrophilic surface: 222.456
 
 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.