ANALYTICONDISCOVERY-ZINC04277862

MMsINC code: MMs00035400

• Type: Neutral
• Formula: C₂₅H₃₂N₄O₅S₂
• SMILES: s1cccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1C(=O)NC(CC1CCCCC1)C(=O)N
• InChI: InChI=1/C25H32N4O5S2/c26-23(30)20(16-18-8-3-1-4-9-18)27-24(31)21-17-28(36(33,34)19-10-5-2-6-11-19)13-14-29(21)25(32)22-12-7-15-35-22/h2,5-7,10-12,15,18,20-21H,1,3-4,8-9,13-14,16-17H2,(H2,26,30)(H,27,31)/t20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=152.915 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 532.686 g/mol
• logS: -6.5426
• SlogP: 2.2039
• Reactive groups: 0

Topological Properties

• Globularity: 0.0808363
• Sterimol/B1: 3.24218
• Sterimol/B2: 4.87581
• Sterimol/B3: 5.28256
• Sterimol/B4: 9.64446
• Sterimol/L: 18.8536

Surface and Volume Properties

• Accessible surface: 776.901
• Positive charged surface: 466.121
• Negative charged surface: 310.779
• Volume: 475.375
• Hydrophobic surface: 596.8
• Hydrophilic surface: 180.101

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0