NCID-ZINC01586433

MMsINC code: MMs02242552

• Type: Ionized
• Formula: C₃H₄NO₃S-
• 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)/p-1

Potential Energy
Epot(MMFF94)=-5.4558 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.135 g/mol
• logS: 0.0581
• SlogP: -0.554716
• Reactive groups: 0

Topological Properties

• Globularity: 0.176419
• Sterimol/B1: 2.18916
• Sterimol/B2: 3.04261
• Sterimol/B3: 3.0436
• Sterimol/B4: 3.40003
• Sterimol/L: 9.70727

Surface and Volume Properties

• Accessible surface: 271.028
• Positive charged surface: 108.92
• Negative charged surface: 162.108
• Volume: 100.625
• Hydrophobic surface: 75.1835
• Hydrophilic surface: 195.8445

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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