NCID-ZINC05352727

MMsINC code: MMs02454459

• Type: Neutral
• Formula: C₁₄H₂₁N₃O₅S
• SMILES: S(=O)(C(C)C)CC(NC(=O)\C=C\C=1C(=O)NC(=O)NC=1C)CO
• InChI: InChI=1/C14H21N3O5S/c1-8(2)23(22)7-10(6-18)16-12(19)5-4-11-9(3)15-14(21)17-13(11)20/h4-5,8,10,18H,6-7H2,1-3H3,(H,16,19)(H2,15,17,20,21)/b5-4+/t10-,23+/m0/s1

Potential Energy
Epot(MMFF94)=32.8676 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.404 g/mol
• logS: -2.11972
• SlogP: -0.7098
• Reactive groups: 0

Topological Properties

• Globularity: 0.0865926
• Sterimol/B1: 2.5834
• Sterimol/B2: 4.21828
• Sterimol/B3: 5.47503
• Sterimol/B4: 5.62578
• Sterimol/L: 16.2678

Surface and Volume Properties

• Accessible surface: 592.209
• Positive charged surface: 376.058
• Negative charged surface: 216.151
• Volume: 307.625
• Hydrophobic surface: 299.97
• Hydrophilic surface: 292.239

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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