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CHEMDIV-ZINC04186314

 MMsINC code: MMs00931553
Type: Neutral
Formula: C12H23N3O4S
SMILES:   S(CCC(NC(OC(C)(C)C)=O)C(=O)NCC(=O)N)C
InChI:   InChI=1/C12H23N3O4S/c1-12(2,3)19-11(18)15-8(5-6-20-4)10(17)14-7-9(13)16/h8H,5-7H2,1-4H3,(H2,13,16)(H,14,17)(H,15,18)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=45.8289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.399 g/mol  logS: -2.46634  SlogP: 0.2343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562772  Sterimol/B1: 2.04175  Sterimol/B2: 2.835  Sterimol/B3: 4.73194
  Sterimol/B4: 8.77374  Sterimol/L: 16.3543 
 
 Surface and Volume Properties
  Accessible surface: 566.66  Positive charged surface: 371.936  Negative charged surface: 194.723  Volume: 287.625
  Hydrophobic surface: 284.607  Hydrophilic surface: 282.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.