ASINEX-ZINC00871714

MMsINC code: MMs00202052

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₃S
• SMILES: S(=O)(=O)(NC(Cc1ccccc1)C(=O)NC1CCCC1)c1ccc(cc1)C
• InChI: InChI=1/C21H26N2O3S/c1-16-11-13-19(14-12-16)27(25,26)23-20(15-17-7-3-2-4-8-17)21(24)22-18-9-5-6-10-18/h2-4,7-8,11-14,18,20,23H,5-6,9-10,15H2,1H3,(H,22,24)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=53.9244 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.516 g/mol
• logS: -4.65464
• SlogP: 2.94339
• Reactive groups: 0

Topological Properties

• Globularity: 0.150233
• Sterimol/B1: 2.58846
• Sterimol/B2: 3.12639
• Sterimol/B3: 6.94538
• Sterimol/B4: 6.95321
• Sterimol/L: 16.1043

Surface and Volume Properties

• Accessible surface: 621.807
• Positive charged surface: 391.475
• Negative charged surface: 230.333
• Volume: 373.125
• Hydrophobic surface: 523.96
• Hydrophilic surface: 97.847

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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