ANALYTICONDISCOVERY-ZINC03841731

MMsINC code: MMs00028469

• Type: Neutral
• Formula: C₂₈H₂₅N₃O₄S
• SMILES: S=C(NC1C2OCC(OC(=O)Nc3c4c(ccc3)cccc4)C2OC1)Nc1c2c(ccc1)cccc2
• InChI: InChI=1/C28H25N3O4S/c32-28(31-22-14-6-10-18-8-2-4-12-20(18)22)35-24-16-34-25-23(15-33-26(24)25)30-27(36)29-21-13-5-9-17-7-1-3-11-19(17)21/h1-14,23-26H,15-16H2,(H,31,32)(H2,29,30,36)/t23-,24+,25+,26+/m0/s1

Potential Energy
Epot(MMFF94)=189.213 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 499.591 g/mol
• logS: -9.0568
• SlogP: 5.0629
• Reactive groups: 0

Topological Properties

• Globularity: 0.0263299
• Sterimol/B1: 2.93742
• Sterimol/B2: 3.13176
• Sterimol/B3: 4.84077
• Sterimol/B4: 6.77851
• Sterimol/L: 24.6038

Surface and Volume Properties

• Accessible surface: 795.718
• Positive charged surface: 462.894
• Negative charged surface: 312.139
• Volume: 459.375
• Hydrophobic surface: 651.252
• Hydrophilic surface: 144.466

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0