NCID-ZINC01579036

MMsINC code: MMs02236892

• Type: Ionized
• Formula: C₇H₁₀NO₄S-
• SMILES: S(C(NC(=O)C)(C(=O)[O-])C)C(=O)C
• InChI: InChI=1/C7H11NO4S/c1-4(9)8-7(3,6(11)12)13-5(2)10/h1-3H3,(H,8,9)(H,11,12)/p-1/t7-/m1/s1

Potential Energy
Epot(MMFF94)=29.8402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 204.226 g/mol
• logS: -1.79648
• SlogP: -1.1317
• Reactive groups: 0

Topological Properties

• Globularity: 0.169574
• Sterimol/B1: 2.26044
• Sterimol/B2: 3.46548
• Sterimol/B3: 3.63011
• Sterimol/B4: 6.30399
• Sterimol/L: 10.7012

Surface and Volume Properties

• Accessible surface: 373.275
• Positive charged surface: 183.685
• Negative charged surface: 189.59
• Volume: 174.25
• Hydrophobic surface: 203.149
• Hydrophilic surface: 170.126

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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