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PUBCHEM-ZINC03872890

 MMsINC code: MMs03081571
Type: Ionized
Formula: C12H18N3O4S-
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)/p-1/t7-,8+,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=3.0963e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.359 g/mol  logS: -1.79875  SlogP: -1.7657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0436219  Sterimol/B1: 2.55268  Sterimol/B2: 3.94746  Sterimol/B3: 3.97385
  Sterimol/B4: 6.41818  Sterimol/L: 17.4693 
 
 Surface and Volume Properties
  Accessible surface: 551.174  Positive charged surface: 364.661  Negative charged surface: 186.513  Volume: 272
  Hydrophobic surface: 221.611  Hydrophilic surface: 329.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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MMs03081570
PUBCHEM-ZINC03872890