ANALYTICONDISCOVERY-ZINC08296905

MMsINC code: MMs00039623

• Type: Neutral
• Formula: C₂₁H₂₁N₃O₃S
• SMILES: S(CC(=O)NC1C2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccccc1)C
• InChI: InChI=1/C21H21N3O3S/c1-28-12-18(25)22-17-9-10-24-19(17)20(26)23-16-8-7-14(11-15(16)21(24)27)13-5-3-2-4-6-13/h2-8,11,17,19H,9-10,12H2,1H3,(H,22,25)(H,23,26)/t17-,19-/m0/s1

Potential Energy
Epot(MMFF94)=129.642 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.483 g/mol
• logS: -5.71739
• SlogP: 2.368
• Reactive groups: 0

Topological Properties

• Globularity: 0.0934319
• Sterimol/B1: 2.05694
• Sterimol/B2: 3.42252
• Sterimol/B3: 5.33822
• Sterimol/B4: 8.08562
• Sterimol/L: 19.6855

Surface and Volume Properties

• Accessible surface: 665.029
• Positive charged surface: 370.644
• Negative charged surface: 282.449
• Volume: 365
• Hydrophobic surface: 491.995
• Hydrophilic surface: 173.034

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 0
• Oprea's lead like rule: 1