ANALYTICONDISCOVERY-ZINC04277877

MMsINC code: MMs00035417

• Type: Neutral
• Formula: C₂₇H₃₅N₅O₅S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)Nc1ccccc1)c1ccccc1
• InChI: InChI=1/C27H35N5O5S/c28-25(33)23(18-20-10-4-1-5-11-20)30-26(34)24-19-31(27(35)29-21-12-6-2-7-13-21)16-17-32(24)38(36,37)22-14-8-3-9-15-22/h2-3,6-9,12-15,20,23-24H,1,4-5,10-11,16-19H2,(H2,28,33)(H,29,35)(H,30,34)/t23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=135.16 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.673 g/mol
• logS: -6.63311
• SlogP: 2.5341
• Reactive groups: 0

Topological Properties

• Globularity: 0.143631
• Sterimol/B1: 2.73497
• Sterimol/B2: 4.23516
• Sterimol/B3: 6.07788
• Sterimol/B4: 10.0692
• Sterimol/L: 19.7344

Surface and Volume Properties

• Accessible surface: 806.021
• Positive charged surface: 526.188
• Negative charged surface: 279.834
• Volume: 500.375
• Hydrophobic surface: 641.427
• Hydrophilic surface: 164.594

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 1
• Oprea's lead like rule: 0