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PUBCHEM-ZINC06545601

 MMsINC code: MMs03789049
Type: Ionized
Formula: C11H18N3O3S2+
SMILES:   S(SCC([NH3+])C(=O)[O-])Cc1c[nH+]c(C)c([O-])c1C[NH3+]
InChI:   InChI=1/C11H17N3O3S2/c1-6-10(15)8(2-12)7(3-14-6)4-18-19-5-9(13)11(16)17/h3,9,15H,2,4-5,12-13H2,1H3,(H,16,17)/p+1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=-3.51515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.415 g/mol  logS: -1.94727  SlogP: -1.53058  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0698335  Sterimol/B1: 2.53208  Sterimol/B2: 2.93799  Sterimol/B3: 4.42264
  Sterimol/B4: 7.30991  Sterimol/L: 15.2457 
 
 Surface and Volume Properties
  Accessible surface: 523.855  Positive charged surface: 343.137  Negative charged surface: 180.719  Volume: 270.375
  Hydrophobic surface: 194.931  Hydrophilic surface: 328.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 3
  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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Parent related molecule:


MMs03789048
PUBCHEM-ZINC06545601