ANALYTICONDISCOVERY-ZINC04222496

MMsINC code: MMs00030945

• Type: Neutral
• Formula: C₂₆H₂₉FN₄O₄S₂
• SMILES: s1c2c(nc1NC(=O)c1cc(F)ccc1)C(CC(=O)Nc1sccn1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C26H29FN4O4S2/c1-25-7-6-19(33)26(2,13-32)18(25)12-17-21(16(25)11-20(34)29-23-28-8-9-36-23)30-24(37-17)31-22(35)14-4-3-5-15(27)10-14/h3-5,8-10,16,18-19,32-33H,6-7,11-13H2,1-2H3,(H,28,29,34)(H,30,31,35)/t16-,18+,19-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=212.285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.672 g/mol
• logS: -5.96352
• SlogP: 4.43527
• Reactive groups: 0

Topological Properties

• Globularity: 0.0485933
• Sterimol/B1: 2.0095
• Sterimol/B2: 5.31858
• Sterimol/B3: 6.35229
• Sterimol/B4: 7.6935
• Sterimol/L: 19.3078

Surface and Volume Properties

• Accessible surface: 758.901
• Positive charged surface: 463.954
• Negative charged surface: 294.948
• Volume: 467.25
• Hydrophobic surface: 538.305
• Hydrophilic surface: 220.596

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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