NCID-ZINC05742767

MMsINC code: MMs02493667

• Type: Neutral
• Formula: C₁₄H₁₉NO₉S₂
• SMILES: S(\C(=N/OS(O)(=O)=O)\Cc1ccccc1)C1OC(CO)C(O)C(O)C1O
• InChI: InChI=1/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11+,12+,13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=114.667 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.436 g/mol
• logS: -2.52117
• SlogP: -1.67063
• Reactive groups: 0

Topological Properties

• Globularity: 0.119586
• Sterimol/B1: 3.46711
• Sterimol/B2: 3.5961
• Sterimol/B3: 4.72688
• Sterimol/B4: 7.98021
• Sterimol/L: 14.2157

Surface and Volume Properties

• Accessible surface: 597.438
• Positive charged surface: 372.597
• Negative charged surface: 224.841
• Volume: 325.375
• Hydrophobic surface: 309.66
• Hydrophilic surface: 287.778

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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