ASINEX-ZINC00834483

MMsINC code: MMs00186313

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₄S₂
• SMILES: S(=O)(=O)(N)c1cc(cc2c1cc(cc2S(=O)(=O)N)C(C)(C)C)C(C)(C)C
• InChI: InChI=1/C18H26N2O4S2/c1-17(2,3)11-7-13-14(15(9-11)25(19,21)22)8-12(18(4,5)6)10-16(13)26(20,23)24/h7-10H,1-6H3,(H2,19,21,22)(H2,20,23,24)

Potential Energy
Epot(MMFF94)=57.0476 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.548 g/mol
• logS: -7.75514
• SlogP: 2.7296
• Reactive groups: 0

Topological Properties

• Globularity: 0.0984741
• Sterimol/B1: 2.37479
• Sterimol/B2: 4.87874
• Sterimol/B3: 5.45302
• Sterimol/B4: 6.73687
• Sterimol/L: 14.413

Surface and Volume Properties

• Accessible surface: 601.494
• Positive charged surface: 336.025
• Negative charged surface: 257.136
• Volume: 353.375
• Hydrophobic surface: 268.627
• Hydrophilic surface: 332.867

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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