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PUBCHEM-ZINC06226415

 MMsINC code: MMs03621444
Type: Neutral
Formula: C11H23N3O3S
SMILES:   S(CCC(NC(=O)NCCCN(C)C)C(O)=O)C
InChI:   InChI=1/C11H23N3O3S/c1-14(2)7-4-6-12-11(17)13-9(10(15)16)5-8-18-3/h9H,4-8H2,1-3H3,(H,15,16)(H2,12,13,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=5.55707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.389 g/mol  logS: -0.89348  SlogP: 0.4436  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0474675  Sterimol/B1: 2.07187  Sterimol/B2: 4.60294  Sterimol/B3: 5.40089
  Sterimol/B4: 5.85404  Sterimol/L: 16.5822 
 
 Surface and Volume Properties
  Accessible surface: 567.45  Positive charged surface: 425.331  Negative charged surface: 142.119  Volume: 271.375
  Hydrophobic surface: 381.151  Hydrophilic surface: 186.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.