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PUBCHEM-ZINC05496955

 MMsINC code: MMs03286624
Type: Neutral
Formula: C13H20N2O4S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(C)(C)C
InChI:   InChI=1/C13H20N2O4S/c1-12(2,3)11(19)14-6-8(16)15-7(10(17)18)13(4,5)20-9(6)15/h6-7,9H,1-5H3,(H,14,19)(H,17,18)/t6-,7+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.379 g/mol  logS: -2.26291  SlogP: 0.6642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14568  Sterimol/B1: 2.21237  Sterimol/B2: 3.84654  Sterimol/B3: 3.91001
  Sterimol/B4: 6.52936  Sterimol/L: 13.3496 
 
 Surface and Volume Properties
  Accessible surface: 501.905  Positive charged surface: 263.464  Negative charged surface: 203.905  Volume: 274.625
  Hydrophobic surface: 240.216  Hydrophilic surface: 261.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03286625
PUBCHEM-ZINC05496955