IFLAB-ZINC04569473

MMsINC code: MMs02059810

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₄S₂
• SMILES: s1cccc1S(=O)(=O)N1CCCC1CNC(=O)C(=O)Nc1cc(ccc1)C
• InChI: InChI=1/C18H21N3O4S2/c1-13-5-2-6-14(11-13)20-18(23)17(22)19-12-15-7-3-9-21(15)27(24,25)16-8-4-10-26-16/h2,4-6,8,10-11,15H,3,7,9,12H2,1H3,(H,19,22)(H,20,23)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=86.4291 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.515 g/mol
• logS: -4.45875
• SlogP: 1.96452
• Reactive groups: 0

Topological Properties

• Globularity: 0.0485116
• Sterimol/B1: 3.71069
• Sterimol/B2: 3.9893
• Sterimol/B3: 4.30219
• Sterimol/B4: 5.98365
• Sterimol/L: 20.6811

Surface and Volume Properties

• Accessible surface: 662.533
• Positive charged surface: 366.861
• Negative charged surface: 295.672
• Volume: 360.125
• Hydrophobic surface: 518.573
• Hydrophilic surface: 143.96

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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