ANALYTICONDISCOVERY-ZINC04200775

MMsINC code: MMs00029533

• Type: Neutral
• Formula: C₃₀H₂₉FN₄O₆S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)C(=O)c1cc(F)ccc1)c1ccccc1
• InChI: InChI=1/C30H29FN4O6S/c1-41-30(38)26(17-21-18-32-25-13-6-5-12-24(21)25)33-28(36)27-19-34(29(37)20-8-7-9-22(31)16-20)14-15-35(27)42(39,40)23-10-3-2-4-11-23/h2-13,16,18,26-27,32H,14-15,17,19H2,1H3,(H,33,36)/t26-,27-/m1/s1

Potential Energy
Epot(MMFF94)=159.549 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 592.648 g/mol
• logS: -6.27675
• SlogP: 2.72277
• Reactive groups: 0

Topological Properties

• Globularity: 0.21695
• Sterimol/B1: 2.3904
• Sterimol/B2: 3.16366
• Sterimol/B3: 7.78128
• Sterimol/B4: 10.8333
• Sterimol/L: 16.9225

Surface and Volume Properties

• Accessible surface: 804.415
• Positive charged surface: 463.408
• Negative charged surface: 337.247
• Volume: 527.125
• Hydrophobic surface: 655.919
• Hydrophilic surface: 148.496

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 1
• Oprea's lead like rule: 0