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PUBCHEM-ZINC03872890

 MMsINC code: MMs03081570
Type: Neutral
Formula: C12H19N3O4S
SMILES:   S(CC\N=C/N)C1CC(N=C1C(O)=O)C(C(O)C)C=O
InChI:   InChI=1/C12H19N3O4S/c1-7(17)8(5-16)9-4-10(11(15-9)12(18)19)20-3-2-14-6-13/h5-10,17H,2-4H2,1H3,(H2,13,14)(H,18,19)/t7-,8+,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=2.86026e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.367 g/mol  logS: -1.5383  SlogP: -0.431  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0551018  Sterimol/B1: 2.49072  Sterimol/B2: 3.91449  Sterimol/B3: 4.31276
  Sterimol/B4: 7.20457  Sterimol/L: 16.4712 
 
 Surface and Volume Properties
  Accessible surface: 543.21  Positive charged surface: 375.4  Negative charged surface: 167.81  Volume: 271.875
  Hydrophobic surface: 218.574  Hydrophilic surface: 324.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03081571
PUBCHEM-ZINC03872890