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PUBCHEM-ZINC06202015

 MMsINC code: MMs03609576
Type: Ionized
Formula: C11H24N3O3S+
SMILES:   S(C(C)(C)C)CC([NH3+])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)/p+1/t6-,7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=48.7292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.397 g/mol  logS: -1.80682  SlogP: -1.5205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106268  Sterimol/B1: 2.50292  Sterimol/B2: 2.59871  Sterimol/B3: 4.50032
  Sterimol/B4: 7.7169  Sterimol/L: 14.5983 
 
 Surface and Volume Properties
  Accessible surface: 528.321  Positive charged surface: 365.06  Negative charged surface: 163.26  Volume: 272.375
  Hydrophobic surface: 224.615  Hydrophilic surface: 303.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03609575
PUBCHEM-ZINC06202015