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PUBCHEM-ZINC03872892

 MMsINC code: MMs03081572
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-/m1/s1

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Potential Energy
Epot(MMFF94)=2.85702e+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: 0.0464519  Sterimol/B1: 3.04619  Sterimol/B2: 3.72096  Sterimol/B3: 4.39533
  Sterimol/B4: 5.39301  Sterimol/L: 16.3854 
 
 Surface and Volume Properties
  Accessible surface: 534.004  Positive charged surface: 369.571  Negative charged surface: 164.433  Volume: 270.875
  Hydrophobic surface: 219.24  Hydrophilic surface: 314.764
 
 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


MMs03081573
PUBCHEM-ZINC03872892