ASINEX-ZINC00727895

MMsINC code: MMs00155709

• Type: Neutral
• Formula: C₂₅H₃₀N₂O₄S
• SMILES: s1cccc1C(=O)C1C(N(CCCN2CCOCC2)C(=O)C1=O)c1ccc(cc1)C(C)C
• InChI: InChI=1/C25H30N2O4S/c1-17(2)18-6-8-19(9-7-18)22-21(23(28)20-5-3-16-32-20)24(29)25(30)27(22)11-4-10-26-12-14-31-15-13-26/h3,5-9,16-17,21-22H,4,10-15H2,1-2H3/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=89.1506 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.591 g/mol
• logS: -5.46311
• SlogP: 3.6408
• Reactive groups: 0

Topological Properties

• Globularity: 0.095113
• Sterimol/B1: 2.34373
• Sterimol/B2: 3.84001
• Sterimol/B3: 5.13543
• Sterimol/B4: 13.4727
• Sterimol/L: 16.9475

Surface and Volume Properties

• Accessible surface: 757.63
• Positive charged surface: 482.158
• Negative charged surface: 275.472
• Volume: 437.25
• Hydrophobic surface: 605.972
• Hydrophilic surface: 151.658

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