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PUBCHEM-ZINC05496961

 MMsINC code: MMs03286630
Type: Neutral
Formula: C13H18N2O5S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C1OCCC1
InChI:   InChI=1/C13H18N2O5S/c1-13(2)8(12(18)19)15-10(17)7(11(15)21-13)14-9(16)6-4-3-5-20-6/h6-8,11H,3-5H2,1-2H3,(H,14,16)(H,18,19)/t6-,7+,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.362 g/mol  logS: -2.34526  SlogP: -0.2029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118039  Sterimol/B1: 1.969  Sterimol/B2: 3.09035  Sterimol/B3: 4.98512
  Sterimol/B4: 6.57623  Sterimol/L: 14.36 
 
 Surface and Volume Properties
  Accessible surface: 514.529  Positive charged surface: 289.201  Negative charged surface: 190.793  Volume: 273.875
  Hydrophobic surface: 275.276  Hydrophilic surface: 239.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03286631
PUBCHEM-ZINC05496961