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AURORAFEINCHEMIE-ZINC04089536

 MMsINC code: MMs00468421
Type: Neutral
Formula: C13H24N2O3S
SMILES:   S(CCC(NC(=O)N1CC(CC(C1)C)C)C(O)=O)C
InChI:   InChI=1/C13H24N2O3S/c1-9-6-10(2)8-15(7-9)13(18)14-11(12(16)17)4-5-19-3/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t9-,10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.412 g/mol  logS: -1.84552  SlogP: 1.8802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206433  Sterimol/B1: 2.157  Sterimol/B2: 4.35592  Sterimol/B3: 6.53822
  Sterimol/B4: 7.15835  Sterimol/L: 12.0275 
 
 Surface and Volume Properties
  Accessible surface: 539.852  Positive charged surface: 361.205  Negative charged surface: 178.647  Volume: 280.5
  Hydrophobic surface: 346.839  Hydrophilic surface: 193.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00468422
AURORAFEINCHEMIE-ZINC04089536