NCID-ZINC04962389

MMsINC code: MMs02419094

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₈S
• SMILES: S(CC(=O)c1ccc(O)cc1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C18H23N3O8S/c19-12(18(28)29)5-6-15(24)21-13(17(27)20-7-16(25)26)8-30-9-14(23)10-1-3-11(22)4-2-10/h1-4,12-13,22H,5-9,19H2,(H,20,27)(H,21,24)(H,25,26)(H,28,29)/t12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=95.6136 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 441.461 g/mol
• logS: -2.43159
• SlogP: -0.8142
• Reactive groups: 0

Topological Properties

• Globularity: 0.0375737
• Sterimol/B1: 2.63376
• Sterimol/B2: 3.25622
• Sterimol/B3: 4.45302
• Sterimol/B4: 12.1483
• Sterimol/L: 20.485

Surface and Volume Properties

• Accessible surface: 746.325
• Positive charged surface: 461.396
• Negative charged surface: 284.929
• Volume: 382.125
• Hydrophobic surface: 319.628
• Hydrophilic surface: 426.697

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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