AURORAFEINCHEMIE-ZINC04000252

MMsINC code: MMs00460516

• Type: Neutral
• Formula: C₁₈H₂₂ClN₃O₄S
• SMILES: Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)NC(CCSC)C(O)=O)C
• InChI: InChI=1/C18H22ClN3O4S/c1-10(16(23)21-13(18(25)26)6-7-27-3)20-17(24)15-9-11-8-12(19)4-5-14(11)22(15)2/h4-5,8-10,13H,6-7H2,1-3H3,(H,20,24)(H,21,23)(H,25,26)/t10-,13-/m0/s1

Potential Energy
Epot(MMFF94)=53.9531 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.91 g/mol
• logS: -4.2914
• SlogP: 2.6317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0876034
• Sterimol/B1: 2.12205
• Sterimol/B2: 5.16571
• Sterimol/B3: 6.02075
• Sterimol/B4: 7.28438
• Sterimol/L: 18.9553

Surface and Volume Properties

• Accessible surface: 694
• Positive charged surface: 378.439
• Negative charged surface: 310.32
• Volume: 369.375
• Hydrophobic surface: 486.029
• Hydrophilic surface: 207.971

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