ENAMINE-ZINC05442837

MMsINC code: MMs01612775

• Type: Neutral
• Formula: C₂₁H₂₅FN₂O₃S
• SMILES: S(=O)(=O)(N(CC)CC)c1cc(C(=O)NC2CCCc3c2cccc3)c(F)cc1
• InChI: InChI=1/C21H25FN2O3S/c1-3-24(4-2)28(26,27)16-12-13-19(22)18(14-16)21(25)23-20-11-7-9-15-8-5-6-10-17(15)20/h5-6,8,10,12-14,20H,3-4,7,9,11H2,1-2H3,(H,23,25)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=59.3188 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.506 g/mol
• logS: -5.06273
• SlogP: 3.75907
• Reactive groups: 0

Topological Properties

• Globularity: 0.0811535
• Sterimol/B1: 2.74515
• Sterimol/B2: 2.99588
• Sterimol/B3: 5.11966
• Sterimol/B4: 7.62283
• Sterimol/L: 17.2506

Surface and Volume Properties

• Accessible surface: 640.706
• Positive charged surface: 380.939
• Negative charged surface: 259.766
• Volume: 374.125
• Hydrophobic surface: 525.931
• Hydrophilic surface: 114.775

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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