AURORAFEINCHEMIE-ZINC02136172

MMsINC code: MMs00451299

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₄S
• SMILES: S1CC(N(C=O)C1(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C18H21N3O4S/c1-18(2)21(10-22)15(9-26-18)16(23)20-14(17(24)25)7-11-8-19-13-6-4-3-5-12(11)13/h3-6,8,10,14-15,19H,7,9H2,1-2H3,(H,20,23)(H,24,25)/t14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=84.9203 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.449 g/mol
• logS: -3.69218
• SlogP: 1.58967
• Reactive groups: 0

Topological Properties

• Globularity: 0.144492
• Sterimol/B1: 3.2409
• Sterimol/B2: 3.65601
• Sterimol/B3: 4.72339
• Sterimol/B4: 8.4602
• Sterimol/L: 14.2623

Surface and Volume Properties

• Accessible surface: 595.101
• Positive charged surface: 366.259
• Negative charged surface: 226.322
• Volume: 343.875
• Hydrophobic surface: 350.639
• Hydrophilic surface: 244.462

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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