NCID-ZINC01644034

MMsINC code: MMs02285261

• Type: Neutral
• Formula: C₂₀H₂₃N₅O₆S
• SMILES: S=C1N=C(NC(C)=C1CCC(=O)Nc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H23N5O6S/c1-10-13(18(32)25-20(21)22-10)6-8-15(26)23-12-4-2-11(3-5-12)17(29)24-14(19(30)31)7-9-16(27)28/h2-5,14H,6-9H2,1H3,(H,23,26)(H,24,29)(H,27,28)(H,30,31)(H3,21,22,25,32)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=58.2471 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 461.499 g/mol
• logS: -4.16461
• SlogP: 0.9724
• Reactive groups: 0

Topological Properties

• Globularity: 0.0435674
• Sterimol/B1: 2.23762
• Sterimol/B2: 5.45388
• Sterimol/B3: 5.8108
• Sterimol/B4: 7.37841
• Sterimol/L: 21.7222

Surface and Volume Properties

• Accessible surface: 751.936
• Positive charged surface: 430.269
• Negative charged surface: 321.668
• Volume: 402
• Hydrophobic surface: 311.284
• Hydrophilic surface: 440.652

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