CHEMDIV-ZINC06893449

MMsINC code: MMs01055058

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₄S₂
• SMILES: S1CC(=O)Nc2cc(S(=O)(=O)CCC(=O)NC3CCCCC3C)ccc12
• InChI: InChI=1/C18H24N2O4S2/c1-12-4-2-3-5-14(12)19-17(21)8-9-26(23,24)13-6-7-16-15(10-13)20-18(22)11-25-16/h6-7,10,12,14H,2-5,8-9,11H2,1H3,(H,19,21)(H,20,22)/t12-,14-/m1/s1

Potential Energy
Epot(MMFF94)=47.4239 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.532 g/mol
• logS: -4.6253
• SlogP: 2.5895
• Reactive groups: 0

Topological Properties

• Globularity: 0.0558718
• Sterimol/B1: 2.06928
• Sterimol/B2: 4.17109
• Sterimol/B3: 4.31825
• Sterimol/B4: 6.80169
• Sterimol/L: 19.6604

Surface and Volume Properties

• Accessible surface: 648.59
• Positive charged surface: 401.676
• Negative charged surface: 246.914
• Volume: 353.375
• Hydrophobic surface: 422.223
• Hydrophilic surface: 226.367

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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