IBS-ZINC02138486

MMsINC code: MMs01794340

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₅S
• SMILES: S(CCC(N1C(=O)c2c(NC1=O)cccc2)C(=O)NC(CC(C)C)C(O)=O)C
• InChI: InChI=1/C19H25N3O5S/c1-11(2)10-14(18(25)26)20-16(23)15(8-9-28-3)22-17(24)12-6-4-5-7-13(12)21-19(22)27/h4-7,11,14-15H,8-10H2,1-3H3,(H,20,23)(H,21,27)(H,25,26)/t14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=58.3647 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.491 g/mol
• logS: -4.75339
• SlogP: 2.4115
• Reactive groups: 0

Topological Properties

• Globularity: 0.171058
• Sterimol/B1: 2.48475
• Sterimol/B2: 4.83863
• Sterimol/B3: 7.39419
• Sterimol/B4: 7.69261
• Sterimol/L: 16.2728

Surface and Volume Properties

• Accessible surface: 677.096
• Positive charged surface: 401.054
• Negative charged surface: 276.042
• Volume: 374.25
• Hydrophobic surface: 424.872
• Hydrophilic surface: 252.224

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 1