IFLAB-ZINC04519509

MMsINC code: MMs02058637

• Type: Neutral
• Formula: C₂₀H₂₆N₂O₄S₂
• SMILES: s1cccc1C(S(=O)(=O)c1ccc(cc1)C)CNC(=O)C(=O)NCCC(C)C
• InChI: InChI=1/C20H26N2O4S2/c1-14(2)10-11-21-19(23)20(24)22-13-18(17-5-4-12-27-17)28(25,26)16-8-6-15(3)7-9-16/h4-9,12,14,18H,10-11,13H2,1-3H3,(H,21,23)(H,22,24)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=78.4187 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.57 g/mol
• logS: -5.47862
• SlogP: 2.94552
• Reactive groups: 0

Topological Properties

• Globularity: 0.0302546
• Sterimol/B1: 2.3681
• Sterimol/B2: 3.68941
• Sterimol/B3: 4.09317
• Sterimol/B4: 8.43815
• Sterimol/L: 21.2529

Surface and Volume Properties

• Accessible surface: 702.932
• Positive charged surface: 417.164
• Negative charged surface: 285.768
• Volume: 391.125
• Hydrophobic surface: 524.178
• Hydrophilic surface: 178.754

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