ANALYTICONDISCOVERY-ZINC08254752

MMsINC code: MMs00039023

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₃S
• SMILES: S=C1NC2C(N1c1ccc(cc1)C(C)C)C(CC(O)C2O)C(=O)Nc1ccccc1
• InChI: InChI=1/C23H27N3O3S/c1-13(2)14-8-10-16(11-9-14)26-20-17(22(29)24-15-6-4-3-5-7-15)12-18(27)21(28)19(20)25-23(26)30/h3-11,13,17-21,27-28H,12H2,1-2H3,(H,24,29)(H,25,30)/t17-,18-,19-,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=149.16 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.553 g/mol
• logS: -6.12742
• SlogP: 2.6221
• Reactive groups: 0

Topological Properties

• Globularity: 0.129436
• Sterimol/B1: 2.52427
• Sterimol/B2: 4.32628
• Sterimol/B3: 6.95154
• Sterimol/B4: 8.19074
• Sterimol/L: 15.6754

Surface and Volume Properties

• Accessible surface: 649.578
• Positive charged surface: 410.882
• Negative charged surface: 238.695
• Volume: 402
• Hydrophobic surface: 434.837
• Hydrophilic surface: 214.741

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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