ENAMINE-ZINC03333392

MMsINC code: MMs01378184

• Type: Neutral
• Formula: C₃₀H₂₇F₃N₄O₄S
• SMILES: S(=O)(=O)(N(CC=C)c1cc(ccc1)C(F)(F)F)c1cc(ccc1)C(=O)NNC(=O)c1cc(n(c1C)-c1ccccc1)C
• InChI: InChI=1/C30H27F3N4O4S/c1-4-16-36(25-14-9-11-23(19-25)30(31,32)33)42(40,41)26-15-8-10-22(18-26)28(38)34-35-29(39)27-17-20(2)37(21(27)3)24-12-6-5-7-13-24/h4-15,17-19H,1,16H2,2-3H3,(H,34,38)(H,35,39)

Potential Energy
Epot(MMFF94)=171.307 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 596.63 g/mol
• logS: -7.66147
• SlogP: 5.88054
• Reactive groups: 0

Topological Properties

• Globularity: 0.0371812
• Sterimol/B1: 3.06428
• Sterimol/B2: 4.22114
• Sterimol/B3: 5.31119
• Sterimol/B4: 8.47695
• Sterimol/L: 25.3016

Surface and Volume Properties

• Accessible surface: 873.104
• Positive charged surface: 408.389
• Negative charged surface: 464.715
• Volume: 521
• Hydrophobic surface: 583.857
• Hydrophilic surface: 289.247

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0