NCID-ZINC04962382

MMsINC code: MMs02419086

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₇S
• SMILES: S(CC(=O)c1ccccc1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C18H23N3O7S/c19-12(18(27)28)6-7-15(23)21-13(17(26)20-8-16(24)25)9-29-10-14(22)11-4-2-1-3-5-11/h1-5,12-13H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=95.7295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.462 g/mol
• logS: -2.79354
• SlogP: -0.5198
• Reactive groups: 0

Topological Properties

• Globularity: 0.0279893
• Sterimol/B1: 2.78366
• Sterimol/B2: 3.21127
• Sterimol/B3: 4.10757
• Sterimol/B4: 11.4602
• Sterimol/L: 20.4116

Surface and Volume Properties

• Accessible surface: 733.015
• Positive charged surface: 436.42
• Negative charged surface: 296.595
• Volume: 375.25
• Hydrophobic surface: 354.058
• Hydrophilic surface: 378.957

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0