NCID-ZINC04962414

MMsINC code: MMs02419122

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₇S
• SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CCC(=O)c1ccccc1
• InChI: InChI=1/C19H25N3O7S/c20-13(19(28)29)6-7-16(24)22-14(18(27)21-10-17(25)26)11-30-9-8-15(23)12-4-2-1-3-5-12/h1-5,13-14H,6-11,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/t13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=85.2129 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 439.489 g/mol
• logS: -2.67546
• SlogP: -0.1297
• Reactive groups: 0

Topological Properties

• Globularity: 0.028008
• Sterimol/B1: 2.59034
• Sterimol/B2: 3.48602
• Sterimol/B3: 4.75244
• Sterimol/B4: 11.585
• Sterimol/L: 20.5556

Surface and Volume Properties

• Accessible surface: 766.105
• Positive charged surface: 467.088
• Negative charged surface: 299.017
• Volume: 394.125
• Hydrophobic surface: 385.415
• Hydrophilic surface: 380.69

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