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CHEMSTAR-ZINC04554789

 MMsINC code: MMs01118375
Type: Neutral
Formula: C13H20N2O5S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(OCC)C
InChI:   InChI=1/C13H20N2O5S/c1-5-20-6(2)9(16)14-7-10(17)15-8(12(18)19)13(3,4)21-11(7)15/h6-8,11H,5H2,1-4H3,(H,14,16)(H,18,19)/t6-,7+,8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.378 g/mol  logS: -2.4473  SlogP: 0.0431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715853  Sterimol/B1: 2.57582  Sterimol/B2: 2.77576  Sterimol/B3: 4.73769
  Sterimol/B4: 5.27668  Sterimol/L: 16.1839 
 
 Surface and Volume Properties
  Accessible surface: 530.947  Positive charged surface: 313.4  Negative charged surface: 195.481  Volume: 279.875
  Hydrophobic surface: 263.954  Hydrophilic surface: 266.993
 
 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


MMs01118376
CHEMSTAR-ZINC04554789