CHEMDIV-ZINC03117516

MMsINC code: MMs00909903

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₄S₂
• SMILES: s1cccc1C1C(C(OCC)=O)C(O)(N=C(SCC(=O)NC2CC2)C1C#N)C
• InChI: InChI=1/C19H23N3O4S2/c1-3-26-18(24)16-15(13-5-4-8-27-13)12(9-20)17(22-19(16,2)25)28-10-14(23)21-11-6-7-11/h4-5,8,11-12,15-16,25H,3,6-7,10H2,1-2H3,(H,21,23)/t12-,15+,16-,19+/m1/s1

Potential Energy
Epot(MMFF94)=53.0847 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.542 g/mol
• logS: -4.25523
• SlogP: 2.28318
• Reactive groups: 0

Topological Properties

• Globularity: 0.0412616
• Sterimol/B1: 2.08345
• Sterimol/B2: 3.66522
• Sterimol/B3: 3.70082
• Sterimol/B4: 10.2018
• Sterimol/L: 17.643

Surface and Volume Properties

• Accessible surface: 692.408
• Positive charged surface: 414.229
• Negative charged surface: 278.179
• Volume: 383
• Hydrophobic surface: 426.103
• Hydrophilic surface: 266.305

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1