PUBCHEM-ZINC05768214

MMsINC code: MMs03380751

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₅S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(NC(=O)CC)c1ccccc1
• InChI: InChI=1/C19H23N3O5S/c1-4-11(23)20-12(10-8-6-5-7-9-10)15(24)21-13-16(25)22-14(18(26)27)19(2,3)28-17(13)22/h5-9,12-14,17H,4H2,1-3H3,(H,20,23)(H,21,24)(H,26,27)/t12-,13+,14-,17+/m0/s1

Potential Energy
Epot(MMFF94)=136.919 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.475 g/mol
• logS: -3.79984
• SlogP: 0.9811
• Reactive groups: 0

Topological Properties

• Globularity: 0.109782
• Sterimol/B1: 3.26974
• Sterimol/B2: 4.20798
• Sterimol/B3: 5.64557
• Sterimol/B4: 6.68171
• Sterimol/L: 17.0146

Surface and Volume Properties

• Accessible surface: 635.514
• Positive charged surface: 336.537
• Negative charged surface: 264.979
• Volume: 367.875
• Hydrophobic surface: 363.32
• Hydrophilic surface: 272.194

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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