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ACROSORGANICS-ZINC01694668

 MMsINC code: MMs00011259
Type: Ionized
Formula: C5H14NOS+
SMILES:   S(CCC([NH3+])CO)C
InChI:   InChI=1/C5H13NOS/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3/p+1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.239 g/mol  logS: -0.24862  SlogP: -0.6577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702827  Sterimol/B1: 2.87927  Sterimol/B2: 2.90964  Sterimol/B3: 3.22851
  Sterimol/B4: 3.39853  Sterimol/L: 12.2337 
 
 Surface and Volume Properties
  Accessible surface: 339.724  Positive charged surface: 259.399  Negative charged surface: 80.3246  Volume: 142.375
  Hydrophobic surface: 198.1  Hydrophilic surface: 141.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00011258
ACROSORGANICS-ZINC01694668