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ASINEX-ZINC04135994

 MMsINC code: MMs00309762
Type: Ionized
Formula: C8H17NO3S
SMILES:   S1(=O)(=O)CC([NH2+]CC(C)C)C([O-])C1
InChI:   InChI=1/C8H16NO3S/c1-6(2)3-9-7-4-13(11,12)5-8(7)10/h6-9H,3-5H2,1-2H3/q-1/p+1/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=-0.0987085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.294 g/mol  logS: -0.19283  SlogP: -1.1981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872828  Sterimol/B1: 3.00374  Sterimol/B2: 3.05412  Sterimol/B3: 3.06386
  Sterimol/B4: 5.00986  Sterimol/L: 12.3331 
 
 Surface and Volume Properties
  Accessible surface: 405.036  Positive charged surface: 246.292  Negative charged surface: 158.744  Volume: 191.125
  Hydrophobic surface: 248.558  Hydrophilic surface: 156.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00309761
ASINEX-ZINC04135994