CHEMDIV-ZINC05126314

MMsINC code: MMs00990339

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=59.8342 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: 0.10645
• Sterimol/B1: 2.38842
• Sterimol/B2: 3.87746
• Sterimol/B3: 5.34381
• Sterimol/B4: 9.03569
• Sterimol/L: 18.3268

Surface and Volume Properties

• Accessible surface: 680.084
• Positive charged surface: 408.8
• Negative charged surface: 271.284
• Volume: 381
• Hydrophobic surface: 412.142
• Hydrophilic surface: 267.942

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