CHEMDIV-ZINC05035694

MMsINC code: MMs00981758

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=41.7011 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: 0.0521421
• Sterimol/B1: 2.53558
• Sterimol/B2: 3.72165
• Sterimol/B3: 4.61171
• Sterimol/B4: 7.47195
• Sterimol/L: 19.1394

Surface and Volume Properties

• Accessible surface: 658.955
• Positive charged surface: 369.122
• Negative charged surface: 284.297
• Volume: 370.625
• Hydrophobic surface: 557.467
• Hydrophilic surface: 101.488

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