NCID-ZINC05841262

MMsINC code: MMs02505685

• Type: Neutral
• Formula: C₁₈H₁₉N₃O₅S₂
• SMILES: s1cccc1CC(=O)NC1C2S(=O)CC(COC(=O)C)=C(N2C1=O)CCC#N
• InChI: InChI=1/C18H19N3O5S2/c1-11(22)26-9-12-10-28(25)18-16(17(24)21(18)14(12)5-2-6-19)20-15(23)8-13-4-3-7-27-13/h3-4,7,16,18H,2,5,8-10H2,1H3,(H,20,23)/t16-,18-,28+/m1/s1

Potential Energy
Epot(MMFF94)=100.297 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.498 g/mol
• logS: -3.04249
• SlogP: 0.826954
• Reactive groups: 0

Topological Properties

• Globularity: 0.0838398
• Sterimol/B1: 2.35763
• Sterimol/B2: 3.03444
• Sterimol/B3: 5.18942
• Sterimol/B4: 8.96982
• Sterimol/L: 17.5228

Surface and Volume Properties

• Accessible surface: 658.6
• Positive charged surface: 343.001
• Negative charged surface: 278.556
• Volume: 361.875
• Hydrophobic surface: 444.203
• Hydrophilic surface: 214.397

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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