ENAMINE-ZINC06581669

MMsINC code: MMs01676987

• Type: Neutral
• Formula: C₁₈H₂₀N₂O₄S₂
• SMILES: S(=O)(=O)(NC(C)c1ccc(S(=O)(=O)N)cc1)C=1CCc2c(C=1)cccc2
• InChI: InChI=1/C18H20N2O4S2/c1-13(14-6-9-17(10-7-14)25(19,21)22)20-26(23,24)18-11-8-15-4-2-3-5-16(15)12-18/h2-7,9-10,12-13,20H,8,11H2,1H3,(H2,19,21,22)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=14.2956 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.5 g/mol
• logS: -4.12578
• SlogP: 2.39717
• Reactive groups: 0

Topological Properties

• Globularity: 0.0555238
• Sterimol/B1: 2.31647
• Sterimol/B2: 4.38729
• Sterimol/B3: 5.03929
• Sterimol/B4: 5.72316
• Sterimol/L: 18.6237

Surface and Volume Properties

• Accessible surface: 616.287
• Positive charged surface: 315.253
• Negative charged surface: 301.034
• Volume: 341.125
• Hydrophobic surface: 393.834
• Hydrophilic surface: 222.453

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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