NCID-ZINC01571053

MMsINC code: MMs02231255

• Type: Neutral
• Formula: C₆H₇NO₃S
• SMILES: S(CC(=O)CCC(O)=O)C#N
• InChI: InChI=1/C6H7NO3S/c7-4-11-3-5(8)1-2-6(9)10/h1-3H2,(H,9,10)

Potential Energy
Epot(MMFF94)=4.43971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.192 g/mol
• logS: -1.10678
• SlogP: 0.634584
• Reactive groups: 1

Topological Properties

• Globularity: 0.0310802
• Sterimol/B1: 2.37491
• Sterimol/B2: 2.37549
• Sterimol/B3: 2.89209
• Sterimol/B4: 3.79855
• Sterimol/L: 14.0035

Surface and Volume Properties

• Accessible surface: 360.156
• Positive charged surface: 192.221
• Negative charged surface: 167.935
• Volume: 152.125
• Hydrophobic surface: 107.473
• Hydrophilic surface: 252.683

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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