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SIAL-ZINC02166431

 MMsINC code: MMs03914015
Type: Ionized
Formula: C9H19N2O3S+
SMILES:   S(CCC([NH3+])C(=O)NCC(OCC)=O)C
InChI:   InChI=1/C9H18N2O3S/c1-3-14-8(12)6-11-9(13)7(10)4-5-15-2/h7H,3-6,10H2,1-2H3,(H,11,13)/p+1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=28.8133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.328 g/mol  logS: -1.35911  SlogP: -0.9707  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0282501  Sterimol/B1: 2.9961  Sterimol/B2: 3.09079  Sterimol/B3: 3.86065
  Sterimol/B4: 5.15446  Sterimol/L: 16.7039 
 
 Surface and Volume Properties
  Accessible surface: 505.601  Positive charged surface: 358.272  Negative charged surface: 147.329  Volume: 229.75
  Hydrophobic surface: 292.898  Hydrophilic surface: 212.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03914014
SIAL-ZINC02166431