IFLAB-ZINC05251063

MMsINC code: MMs02082745

• Type: Neutral
• Formula: C₁₇H₁₈N₄O₅S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(=O)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1/C17H18N4O5S/c18-15(22)12-3-5-13(6-4-12)21-17(24)16(23)20-10-9-11-1-7-14(8-2-11)27(19,25)26/h1-8H,9-10H2,(H2,18,22)(H,20,23)(H,21,24)(H2,19,25,26)

Potential Energy
Epot(MMFF94)=61.3218 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.42 g/mol
• logS: -4.06764
• SlogP: -0.26973
• Reactive groups: 0

Topological Properties

• Globularity: 0.0189448
• Sterimol/B1: 2.3524
• Sterimol/B2: 3.91248
• Sterimol/B3: 3.99798
• Sterimol/B4: 4.91101
• Sterimol/L: 22.6679

Surface and Volume Properties

• Accessible surface: 654.814
• Positive charged surface: 360.27
• Negative charged surface: 294.544
• Volume: 335
• Hydrophobic surface: 318.449
• Hydrophilic surface: 336.365

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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