NCID-ZINC01586433

MMsINC code: MMs02242551

• Type: Neutral
• Formula: C₃H₅NO₃S
• SMILES: S(O)(=O)(=O)CCC#N
• InChI: InChI=1/C3H5NO3S/c4-2-1-3-8(5,6)7/h1,3H2,(H,5,6,7)

Potential Energy
Epot(MMFF94)=-14.3698 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 135.143 g/mol
• logS: 0.12962
• SlogP: -0.777816
• Reactive groups: 0

Topological Properties

• Globularity: 0.126067
• Sterimol/B1: 2.26463
• Sterimol/B2: 3.04612
• Sterimol/B3: 3.04703
• Sterimol/B4: 3.15423
• Sterimol/L: 10.2301

Surface and Volume Properties

• Accessible surface: 282.266
• Positive charged surface: 137.994
• Negative charged surface: 144.272
• Volume: 104.5
• Hydrophobic surface: 77.8962
• Hydrophilic surface: 204.3698

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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