ASINEX-ZINC04226933

MMsINC code: MMs00319291

• Type: Ionized
• Formula: C₆H₁₃NO₃S
• SMILES: S1(=O)(=O)CC([NH2+]CC)C([O-])C1
• InChI: InChI=1/C6H12NO3S/c1-2-7-5-3-11(9,10)4-6(5)8/h5-7H,2-4H2,1H3/q-1/p+1/t5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=-4.19086 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 179.24 g/mol
• logS: 0.21071
• SlogP: -1.8342
• Reactive groups: 0

Topological Properties

• Globularity: 0.125395
• Sterimol/B1: 2.95371
• Sterimol/B2: 3.15295
• Sterimol/B3: 3.66221
• Sterimol/B4: 4.41427
• Sterimol/L: 11.0075

Surface and Volume Properties

• Accessible surface: 351.551
• Positive charged surface: 208.878
• Negative charged surface: 142.673
• Volume: 156.25
• Hydrophobic surface: 200.805
• Hydrophilic surface: 150.746

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