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ASINEX-ZINC03098912

 MMsINC code: MMs00285947
Type: Ionized
Formula: C7H16NO3S+
SMILES:   S1(=O)(=O)CC([NH2+]CCO)(CC1)C
InChI:   InChI=1/C7H15NO3S/c1-7(8-3-4-9)2-5-12(10,11)6-7/h8-9H,2-6H2,1H3/p+1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=20.1685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.275 g/mol  logS: 0.08046  SlogP: -1.8807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300618  Sterimol/B1: 2.11945  Sterimol/B2: 3.38519  Sterimol/B3: 3.84084
  Sterimol/B4: 5.93152  Sterimol/L: 10.6103 
 
 Surface and Volume Properties
  Accessible surface: 368.387  Positive charged surface: 254.092  Negative charged surface: 114.294  Volume: 175.875
  Hydrophobic surface: 228.943  Hydrophilic surface: 139.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00285946
ASINEX-ZINC03098912