CHEMDIV-ZINC02928668

MMsINC code: MMs00893157

• Type: Neutral
• Formula: C₂₆H₃₀N₄O₄S
• SMILES: S(=O)(=O)(NC(Cc1[nH]c2c(c1)cccc2)C(=O)NC1CCCCC1)c1cc2CCC(=O)Nc2cc1
• InChI: InChI=1/C26H30N4O4S/c31-25-13-10-18-15-21(11-12-23(18)29-25)35(33,34)30-24(26(32)28-19-7-2-1-3-8-19)16-20-14-17-6-4-5-9-22(17)27-20/h4-6,9,11-12,14-15,19,24,27,30H,1-3,7-8,10,13,16H2,(H,28,32)(H,29,31)/t24-/m0/s1

Potential Energy
Epot(MMFF94)=53.5817 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.616 g/mol
• logS: -5.40664
• SlogP: 3.39104
• Reactive groups: 0

Topological Properties

• Globularity: 0.112133
• Sterimol/B1: 3.8632
• Sterimol/B2: 4.52945
• Sterimol/B3: 5.15164
• Sterimol/B4: 6.96977
• Sterimol/L: 18.2824

Surface and Volume Properties

• Accessible surface: 722.78
• Positive charged surface: 441.742
• Negative charged surface: 276.858
• Volume: 455.125
• Hydrophobic surface: 544.588
• Hydrophilic surface: 178.192

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: 0
• Oprea's lead like rule: 0