ENAMINE-ZINC03408244

MMsINC code: MMs01424115

• Type: Neutral
• Formula: C₁₈H₂₂N₄O₆S₂
• SMILES: S(=O)(=O)(NCC(=O)NCCc1ccc(S(=O)(=O)N)cc1)c1ccc(NC(=O)C)cc1
• InChI: InChI=1/C18H22N4O6S2/c1-13(23)22-15-4-8-17(9-5-15)30(27,28)21-12-18(24)20-11-10-14-2-6-16(7-3-14)29(19,25)26/h2-9,21H,10-12H2,1H3,(H,20,24)(H,22,23)(H2,19,25,26)

Potential Energy
Epot(MMFF94)=38.685 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.528 g/mol
• logS: -3.66086
• SlogP: -0.07043
• Reactive groups: 0

Topological Properties

• Globularity: 0.0309657
• Sterimol/B1: 2.4335
• Sterimol/B2: 3.83449
• Sterimol/B3: 3.86878
• Sterimol/B4: 8.36534
• Sterimol/L: 23.6386

Surface and Volume Properties

• Accessible surface: 729.155
• Positive charged surface: 404.077
• Negative charged surface: 325.078
• Volume: 383.75
• Hydrophobic surface: 409.715
• Hydrophilic surface: 319.44

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 0