PUBCHEM-ZINC01048321

MMsINC code: MMs02760734

• Type: Neutral
• Formula: C₁₈H₂₀F₃N₅O₃S
• SMILES: S(=O)(=O)(NC(=O)N1CCC(Nc2nc(ccn2)C(F)(F)F)CC1)c1ccc(cc1)C
• InChI: InChI=1/C18H20F3N5O3S/c1-12-2-4-14(5-3-12)30(28,29)25-17(27)26-10-7-13(8-11-26)23-16-22-9-6-15(24-16)18(19,20)21/h2-6,9,13H,7-8,10-11H2,1H3,(H,25,27)(H,22,23,24)

Potential Energy
Epot(MMFF94)=-4.53982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 443.45 g/mol
• logS: -4.87646
• SlogP: 3.09012
• Reactive groups: 0

Topological Properties

• Globularity: 0.076576
• Sterimol/B1: 2.22427
• Sterimol/B2: 4.1491
• Sterimol/B3: 4.311
• Sterimol/B4: 8.03042
• Sterimol/L: 19.2102

Surface and Volume Properties

• Accessible surface: 680.913
• Positive charged surface: 380.527
• Negative charged surface: 300.386
• Volume: 363.375
• Hydrophobic surface: 440.747
• Hydrophilic surface: 240.166

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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