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ASINEX-ZINC01771399

 MMsINC code: MMs00256664
Type: Ionized
Formula: C7H15NO4S
SMILES:   S1(=O)(=O)CC([NH2+]CCOC)C([O-])C1
InChI:   InChI=1/C7H14NO4S/c1-12-3-2-8-6-4-13(10,11)5-7(6)9/h6-8H,2-5H2,1H3/q-1/p+1/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=7.32781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.266 g/mol  logS: 0.39528  SlogP: -2.2077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146642  Sterimol/B1: 2.40706  Sterimol/B2: 3.20381  Sterimol/B3: 4.62421
  Sterimol/B4: 4.86487  Sterimol/L: 12.1092 
 
 Surface and Volume Properties
  Accessible surface: 401.14  Positive charged surface: 275.537  Negative charged surface: 125.603  Volume: 181
  Hydrophobic surface: 270.641  Hydrophilic surface: 130.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00256663
ASINEX-ZINC01771399