ASINEX-ZINC04226931

MMsINC code: MMs00319287

• 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)=-7.01941 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: 0.125378
• Sterimol/B1: 3.15458
• Sterimol/B2: 3.3555
• Sterimol/B3: 3.62962
• Sterimol/B4: 3.64224
• Sterimol/L: 10.6261

Surface and Volume Properties

• Accessible surface: 350.167
• Positive charged surface: 211.845
• Negative charged surface: 138.322
• Volume: 154.625
• Hydrophobic surface: 203.899
• Hydrophilic surface: 146.268

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