CHEMDIV-ZINC02929150

MMsINC code: MMs00893301

• Type: Neutral
• Formula: C₂₇H₃₂N₄O₄S
• SMILES: S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)NC1CCCCCC1)c1cc2CCC(=O)Nc2cc1
• InChI: InChI=1/C27H32N4O4S/c32-26-14-11-18-15-21(12-13-23(18)30-26)36(34,35)31-25(27(33)29-20-7-3-1-2-4-8-20)16-19-17-28-24-10-6-5-9-22(19)24/h5-6,9-10,12-13,15,17,20,25,28,31H,1-4,7-8,11,14,16H2,(H,29,33)(H,30,32)/t25-/m1/s1

Potential Energy
Epot(MMFF94)=68.601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.643 g/mol
• logS: -5.76894
• SlogP: 3.78114
• Reactive groups: 0

Topological Properties

• Globularity: 0.165965
• Sterimol/B1: 2.12779
• Sterimol/B2: 4.69743
• Sterimol/B3: 6.5649
• Sterimol/B4: 8.21196
• Sterimol/L: 17.4188

Surface and Volume Properties

• Accessible surface: 709.19
• Positive charged surface: 455.204
• Negative charged surface: 251.19
• Volume: 470
• Hydrophobic surface: 515.066
• Hydrophilic surface: 194.124

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 1
• Oprea's lead like rule: 0