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PUBCHEM-ZINC05631687

 MMsINC code: MMs03329631
Type: Ionized
Formula: C12H15N2O5S-
SMILES:   S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2N/C(/O)=C\C(=O)C
InChI:   InChI=1/C12H16N2O5S/c1-5(15)4-6(16)13-7-9(17)14-8(11(18)19)12(2,3)20-10(7)14/h4,7-8,10,13,16H,1-3H3,(H,18,19)/p-1/b6-4+/t7-,8+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.327 g/mol  logS: -2.07963  SlogP: -1.2548  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107977  Sterimol/B1: 2.96787  Sterimol/B2: 3.24656  Sterimol/B3: 3.65323
  Sterimol/B4: 6.11231  Sterimol/L: 13.9869 
 
 Surface and Volume Properties
  Accessible surface: 486.589  Positive charged surface: 231.656  Negative charged surface: 221.421  Volume: 256.125
  Hydrophobic surface: 256.469  Hydrophilic surface: 230.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03329625
PUBCHEM-ZINC05631687