PUBCHEM-ZINC06091878

MMsINC code: MMs03537953

• Type: Neutral
• Formula: C₉H₁₁NO₇S
• SMILES: S(Oc1cc(ccc1O)CC(N)C(O)=O)(O)(=O)=O
• InChI: InChI=1/C9H11NO7S/c10-6(9(12)13)3-5-1-2-7(11)8(4-5)17-18(14,15)16/h1-2,4,6,11H,3,10H2,(H,12,13)(H,14,15,16)/t6-/m0/s1

Potential Energy
Epot(MMFF94)=50.6944 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 277.253 g/mol
• logS: -0.92801
• SlogP: -1.03753
• Reactive groups: 0

Topological Properties

• Globularity: 0.0616688
• Sterimol/B1: 2.47176
• Sterimol/B2: 3.07342
• Sterimol/B3: 3.49946
• Sterimol/B4: 6.00617
• Sterimol/L: 13.2219

Surface and Volume Properties

• Accessible surface: 439.901
• Positive charged surface: 226.423
• Negative charged surface: 213.478
• Volume: 212.75
• Hydrophobic surface: 135.173
• Hydrophilic surface: 304.728

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• 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