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PUBCHEM-ZINC06202015

 MMsINC code: MMs03609575
Type: Neutral
Formula: C11H23N3O3S
SMILES:   S(C(C)(C)C)CC(N)C(=O)NC(C(O)C)C(=O)N
InChI:   InChI=1/C11H23N3O3S/c1-6(15)8(9(13)16)14-10(17)7(12)5-18-11(2,3)4/h6-8,15H,5,12H2,1-4H3,(H2,13,16)(H,14,17)/t6-,7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=75.0859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.389 g/mol  logS: -1.83121  SlogP: -0.8037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073742  Sterimol/B1: 2.52711  Sterimol/B2: 2.804  Sterimol/B3: 3.87195
  Sterimol/B4: 7.33554  Sterimol/L: 14.9397 
 
 Surface and Volume Properties
  Accessible surface: 518.66  Positive charged surface: 344.725  Negative charged surface: 173.936  Volume: 267
  Hydrophobic surface: 212.78  Hydrophilic surface: 305.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03609576
PUBCHEM-ZINC06202015