ASINEX-ZINC00718885

MMsINC code: MMs00153211

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₄S
• SMILES: s1cccc1C1N(CCN2CCOCC2)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
• InChI: InChI=1/C22H24N2O4S/c1-15-4-6-16(7-5-15)20(25)18-19(17-3-2-14-29-17)24(22(27)21(18)26)9-8-23-10-12-28-13-11-23/h2-7,14,18-19H,8-13H2,1H3/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=93.3546 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.51 g/mol
• logS: -4.2309
• SlogP: 2.43572
• Reactive groups: 0

Topological Properties

• Globularity: 0.0798262
• Sterimol/B1: 3.11872
• Sterimol/B2: 3.66061
• Sterimol/B3: 4.8537
• Sterimol/B4: 8.12231
• Sterimol/L: 18.7738

Surface and Volume Properties

• Accessible surface: 681.127
• Positive charged surface: 410.55
• Negative charged surface: 270.577
• Volume: 385.25
• Hydrophobic surface: 569.259
• Hydrophilic surface: 111.868

Pharmacophoric Properties

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