ANALYTICONDISCOVERY-ZINC05396821

MMsINC code: MMs00035894

• Type: Neutral
• Formula: C₃₁H₃₄N₆O₅S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)c1ccc(N(C)C)cc1)c1ccccc1
• InChI: InChI=1/C31H34N6O5S/c1-35(2)23-14-12-21(13-15-23)31(40)36-16-17-37(43(41,42)24-8-4-3-5-9-24)28(20-36)30(39)34-27(29(32)38)18-22-19-33-26-11-7-6-10-25(22)26/h3-15,19,27-28,33H,16-18,20H2,1-2H3,(H2,32,38)(H,34,39)/t27-,28+/m1/s1

Potential Energy
Epot(MMFF94)=222.151 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 602.716 g/mol
• logS: -5.77957
• SlogP: 1.96197
• Reactive groups: 0

Topological Properties

• Globularity: 0.114835
• Sterimol/B1: 2.46855
• Sterimol/B2: 4.05031
• Sterimol/B3: 6.17981
• Sterimol/B4: 9.73871
• Sterimol/L: 18.0695

Surface and Volume Properties

• Accessible surface: 811.322
• Positive charged surface: 513.863
• Negative charged surface: 293.02
• Volume: 550.375
• Hydrophobic surface: 635.147
• Hydrophilic surface: 176.175

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0