NCID-ZINC01610741

MMsINC code: MMs02261581

• Type: Neutral
• Formula: C₂₀H₂₂N₄O₇S
• SMILES: S=C1NC(=O)C(CCC(=O)Nc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)=C(N1)C
• InChI: InChI=1/C20H22N4O7S/c1-10-13(18(29)24-20(32)21-10)6-8-15(25)22-12-4-2-11(3-5-12)17(28)23-14(19(30)31)7-9-16(26)27/h2-5,14H,6-9H2,1H3,(H,22,25)(H,23,28)(H,26,27)(H,30,31)(H2,21,24,29,32)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=45.3142 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.483 g/mol
• logS: -3.94553
• SlogP: 0.7314
• Reactive groups: 0

Topological Properties

• Globularity: 0.0480501
• Sterimol/B1: 2.24091
• Sterimol/B2: 5.40416
• Sterimol/B3: 5.83289
• Sterimol/B4: 6.3982
• Sterimol/L: 22.4565

Surface and Volume Properties

• Accessible surface: 748.028
• Positive charged surface: 403.33
• Negative charged surface: 344.698
• Volume: 399.5
• Hydrophobic surface: 319.45
• Hydrophilic surface: 428.578

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0