ENAMINE-ZINC06581665

MMsINC code: MMs01676985

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=13.0095 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: 0.156378
• Sterimol/B1: 2.50225
• Sterimol/B2: 2.55264
• Sterimol/B3: 5.84026
• Sterimol/B4: 8.19821
• Sterimol/L: 15.8139

Surface and Volume Properties

• Accessible surface: 615.143
• Positive charged surface: 322.636
• Negative charged surface: 292.507
• Volume: 342.125
• Hydrophobic surface: 396.589
• Hydrophilic surface: 218.554

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