ENAMINE-ZINC03314652

MMsINC code: MMs01366111

• Type: Neutral
• Formula: C₂₅H₂₄N₄O₄S₃
• SMILES: s1c2CCCCc2c2c1N=C(SCC(=O)Nc1ccc(S(=O)(=O)N)cc1)N(Cc1ccccc1)C2=O
• InChI: InChI=1/C25H24N4O4S3/c26-36(32,33)18-12-10-17(11-13-18)27-21(30)15-34-25-28-23-22(19-8-4-5-9-20(19)35-23)24(31)29(25)14-16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14-15H2,(H,27,30)(H2,26,32,33)

Potential Energy
Epot(MMFF94)=63.5211 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.689 g/mol
• logS: -8.17806
• SlogP: 4.55604
• Reactive groups: 0

Topological Properties

• Globularity: 0.0300005
• Sterimol/B1: 2.23704
• Sterimol/B2: 2.25921
• Sterimol/B3: 5.24909
• Sterimol/B4: 11.0321
• Sterimol/L: 22.4018

Surface and Volume Properties

• Accessible surface: 805.178
• Positive charged surface: 471.795
• Negative charged surface: 333.384
• Volume: 463.875
• Hydrophobic surface: 581.336
• Hydrophilic surface: 223.842

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0