AURORAFEINCHEMIE-ZINC05346057

MMsINC code: MMs00474206

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₃S
• SMILES: S(CCC1NC2(C3C1C(=O)N(C(CC)C)C3=O)c1c(NC2=O)cccc1)C
• InChI: InChI=1/C20H25N3O3S/c1-4-11(2)23-17(24)15-14(9-10-27-3)22-20(16(15)18(23)25)12-7-5-6-8-13(12)21-19(20)26/h5-8,11,14-16,22H,4,9-10H2,1-3H3,(H,21,26)/t11-,14+,15-,16+,20-/m1/s1

Potential Energy
Epot(MMFF94)=79.7297 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.504 g/mol
• logS: -3.79068
• SlogP: 2.2701
• Reactive groups: 0

Topological Properties

• Globularity: 0.264942
• Sterimol/B1: 2.44282
• Sterimol/B2: 3.47903
• Sterimol/B3: 5.49201
• Sterimol/B4: 10.4826
• Sterimol/L: 13.899

Surface and Volume Properties

• Accessible surface: 612.182
• Positive charged surface: 378.837
• Negative charged surface: 233.345
• Volume: 361.5
• Hydrophobic surface: 431.944
• Hydrophilic surface: 180.238

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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