ASINEX-ZINC00839762

MMsINC code: MMs00187556

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₄S
• SMILES: S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)NC1CCCCC1O)C
• InChI: InChI=1/C21H26N2O4S/c1-28(26,27)23(15-16-7-3-2-4-8-16)18-13-11-17(12-14-18)21(25)22-19-9-5-6-10-20(19)24/h2-4,7-8,11-14,19-20,24H,5-6,9-10,15H2,1H3,(H,22,25)/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=81.6316 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.515 g/mol
• logS: -3.96585
• SlogP: 2.9525
• Reactive groups: 0

Topological Properties

• Globularity: 0.0864981
• Sterimol/B1: 3.15022
• Sterimol/B2: 3.34676
• Sterimol/B3: 4.95228
• Sterimol/B4: 7.30799
• Sterimol/L: 16.8474

Surface and Volume Properties

• Accessible surface: 640.924
• Positive charged surface: 384.37
• Negative charged surface: 256.553
• Volume: 380.875
• Hydrophobic surface: 495.433
• Hydrophilic surface: 145.491

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1