CHEMSTAR-ZINC01683644

MMsINC code: MMs01079017

• Type: Neutral
• Formula: C₁₀H₉NO₉S₃
• SMILES: S(O)(=O)(=O)c1cc2c(cc1N)c(S(O)(=O)=O)cc(S(O)(=O)=O)c2
• InChI: InChI=1/C10H9NO9S3/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)

Potential Energy
Epot(MMFF94)=39.8876 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.378 g/mol
• logS: -3.13385
• SlogP: -1.535
• Reactive groups: 0

Topological Properties

• Globularity: 0.037983
• Sterimol/B1: 3.11254
• Sterimol/B2: 3.52493
• Sterimol/B3: 3.56358
• Sterimol/B4: 7.05778
• Sterimol/L: 13.2508

Surface and Volume Properties

• Accessible surface: 503.946
• Positive charged surface: 179.823
• Negative charged surface: 313.052
• Volume: 251.875
• Hydrophobic surface: 112.282
• Hydrophilic surface: 391.664

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 9
• 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