NCID-ZINC04722958

MMsINC code: MMs02397936

• Type: Ionized
• Formula: C₂H₆NO₃S-
• SMILES: S(=O)(=O)([O-])NCC
• InChI: InChI=1/C2H7NO3S/c1-2-3-7(4,5)6/h3H,2H2,1H3,(H,4,5,6)/p-1

Potential Energy
Epot(MMFF94)=-38.5316 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 124.14 g/mol
• logS: 0.29289
• SlogP: -0.9439
• Reactive groups: 0

Topological Properties

• Globularity: 0.155687
• Sterimol/B1: 2.75443
• Sterimol/B2: 2.80551
• Sterimol/B3: 3.09122
• Sterimol/B4: 3.23836
• Sterimol/L: 8.85837

Surface and Volume Properties

• Accessible surface: 265.269
• Positive charged surface: 126.365
• Negative charged surface: 138.904
• Volume: 93.625
• Hydrophobic surface: 100.285
• Hydrophilic surface: 164.984

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1