ANALYTICONDISCOVERY-ZINC08296858

MMsINC code: MMs00039590

• Type: Neutral
• Formula: C₂₃H₂₃N₃O₄S
• SMILES: S(CC(=O)NC1C2N(CC1)C(=O)c1cc(ccc1NC2=O)\C=C\c1ccc(O)cc1)C
• InChI: InChI=1/C23H23N3O4S/c1-31-13-20(28)24-19-10-11-26-21(19)22(29)25-18-9-6-15(12-17(18)23(26)30)3-2-14-4-7-16(27)8-5-14/h2-9,12,19,21,27H,10-11,13H2,1H3,(H,24,28)(H,25,29)/b3-2+/t19-,21-/m0/s1

Potential Energy
Epot(MMFF94)=136.741 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 437.52 g/mol
• logS: -5.80324
• SlogP: 2.577
• Reactive groups: 0

Topological Properties

• Globularity: 0.0636767
• Sterimol/B1: 2.02222
• Sterimol/B2: 3.41869
• Sterimol/B3: 5.20923
• Sterimol/B4: 8.82087
• Sterimol/L: 22.4268

Surface and Volume Properties

• Accessible surface: 736.721
• Positive charged surface: 424.827
• Negative charged surface: 311.894
• Volume: 401.125
• Hydrophobic surface: 512.373
• Hydrophilic surface: 224.348

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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