CHEMDIV-ZINC05035695

MMsINC code: MMs00981759

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₃S₂
• SMILES: s1cccc1CNC(=O)C1CCCN(S(=O)(=O)c2c3ncccc3ccc2)C1
• InChI: InChI=1/C20H21N3O3S2/c24-20(22-13-17-8-4-12-27-17)16-7-3-11-23(14-16)28(25,26)18-9-1-5-15-6-2-10-21-19(15)18/h1-2,4-6,8-10,12,16H,3,7,11,13-14H2,(H,22,24)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=42.5792 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.538 g/mol
• logS: -3.94298
• SlogP: 3.2798
• Reactive groups: 0

Topological Properties

• Globularity: 0.192096
• Sterimol/B1: 2.49827
• Sterimol/B2: 3.74578
• Sterimol/B3: 6.20995
• Sterimol/B4: 7.34239
• Sterimol/L: 15.0983

Surface and Volume Properties

• Accessible surface: 639.66
• Positive charged surface: 358.713
• Negative charged surface: 276.506
• Volume: 369
• Hydrophobic surface: 536.341
• Hydrophilic surface: 103.319

Pharmacophoric Properties

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