NCID-ZINC04783623

MMsINC code: MMs02406044

• Type: Neutral
• Formula: C₉H₂₁N₃O₉S₃
• SMILES: S(O)(=O)(=O)CN1CCN(CC1)CCN(CS(O)(=O)=O)CS(O)(=O)=O
• InChI: InChI=1/C9H21N3O9S3/c13-22(14,15)7-11-4-1-10(2-5-11)3-6-12(8-23(16,17)18)9-24(19,20)21/h1-9H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)

Potential Energy
Epot(MMFF94)=125.781 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.477 g/mol
• logS: 1.3888
• SlogP: -4.2552
• Reactive groups: 0

Topological Properties

• Globularity: 0.050632
• Sterimol/B1: 2.91278
• Sterimol/B2: 3.37377
• Sterimol/B3: 3.54438
• Sterimol/B4: 7.75439
• Sterimol/L: 16.9772

Surface and Volume Properties

• Accessible surface: 591.479
• Positive charged surface: 345.992
• Negative charged surface: 245.487
• Volume: 304.875
• Hydrophobic surface: 235.05
• Hydrophilic surface: 356.429

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 12
• 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: 1
• Oprea's lead like rule: 0