ANALYTICONDISCOVERY-ZINC03841095

MMsINC code: MMs00027916

• Type: Neutral
• Formula: C₂₆H₃₄FN₃O₄S
• SMILES: s1c2c(nc1NC(=O)c1ccc(F)cc1)C(CC(=O)NC(C)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C26H34FN3O4S/c1-14(2)28-21(33)11-17-22-18(12-19-25(17,3)10-9-20(32)26(19,4)13-31)35-24(29-22)30-23(34)15-5-7-16(27)8-6-15/h5-8,14,17,19-20,31-32H,9-13H2,1-4H3,(H,28,33)(H,29,30,34)/t17-,19+,20-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=198.21 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 503.639 g/mol
• logS: -5.32271
• SlogP: 3.86467
• Reactive groups: 0

Topological Properties

• Globularity: 0.0564161
• Sterimol/B1: 2.60625
• Sterimol/B2: 2.65025
• Sterimol/B3: 4.69395
• Sterimol/B4: 10.9902
• Sterimol/L: 19.6328

Surface and Volume Properties

• Accessible surface: 758.813
• Positive charged surface: 488.207
• Negative charged surface: 270.606
• Volume: 460.5
• Hydrophobic surface: 531.375
• Hydrophilic surface: 227.438

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 1