ENAMINE-ZINC03431714

MMsINC code: MMs01438087

• Type: Neutral
• Formula: C₂₇H₂₆N₂O₅S
• SMILES: S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
• InChI: InChI=1/C27H26N2O5S/c30-26(28-24-13-6-9-19-7-1-3-12-23(19)24)18-34-27(31)21-10-5-11-22(17-21)35(32,33)29-16-15-20-8-2-4-14-25(20)29/h1-5,7-8,10-12,14,17,24H,6,9,13,15-16,18H2,(H,28,30)/t24-/m1/s1

Potential Energy
Epot(MMFF94)=110.248 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.58 g/mol
• logS: -6.52923
• SlogP: 3.88404
• Reactive groups: 0

Topological Properties

• Globularity: 0.0418232
• Sterimol/B1: 2.40732
• Sterimol/B2: 4.22925
• Sterimol/B3: 4.95072
• Sterimol/B4: 7.1784
• Sterimol/L: 21.9807

Surface and Volume Properties

• Accessible surface: 782.252
• Positive charged surface: 459.889
• Negative charged surface: 322.363
• Volume: 452.875
• Hydrophobic surface: 652.165
• Hydrophilic surface: 130.087

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 0