PUBCHEM-ZINC04544435

MMsINC code: MMs03131693

• Type: Neutral
• Formula: C₂₈H₃₇FN₄O₄S
• SMILES: S(CCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1F)C
• InChI: InChI=1/C28H37FN4O4S/c1-19(2)15-24(32-27(36)23(31-18-34)13-14-38-3)28(37)33-25(16-20-9-5-4-6-10-20)26(35)30-17-21-11-7-8-12-22(21)29/h4-12,18-19,23-25H,13-17H2,1-3H3,(H,30,35)(H,31,34)(H,32,36)(H,33,37)/t23-,24+,25-/m1/s1

Potential Energy
Epot(MMFF94)=141.62 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.692 g/mol
• logS: -6.82242
• SlogP: 2.83437
• Reactive groups: 0

Topological Properties

• Globularity: 0.0819933
• Sterimol/B1: 2.0103
• Sterimol/B2: 3.15538
• Sterimol/B3: 7.52716
• Sterimol/B4: 9.17052
• Sterimol/L: 22.9076

Surface and Volume Properties

• Accessible surface: 867.576
• Positive charged surface: 544.211
• Negative charged surface: 323.365
• Volume: 521.625
• Hydrophobic surface: 648.089
• Hydrophilic surface: 219.487

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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