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SIAL-ZINC04556946

 MMsINC code: MMs03922847
Type: Ionized
Formula: C5H13N2OS+
SMILES:   S(CCC([NH3+])C(=O)N)C
InChI:   InChI=1/C5H12N2OS/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/p+1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=17.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.238 g/mol  logS: -0.72972  SlogP: -1.1647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690582  Sterimol/B1: 2.9184  Sterimol/B2: 3.00627  Sterimol/B3: 3.21914
  Sterimol/B4: 4.02013  Sterimol/L: 11.6177 
 
 Surface and Volume Properties
  Accessible surface: 350.827  Positive charged surface: 242.948  Negative charged surface: 107.879  Volume: 148.125
  Hydrophobic surface: 147.709  Hydrophilic surface: 203.118
 
 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:


MMs03922846
SIAL-ZINC04556946