PUBCHEM-ZINC06763412

MMsINC code: MMs03856921

• Type: Neutral
• Formula: C₁₉H₂₁N₃O₅S
• SMILES: S1C2N(C(=O)C2NC(=O)C(N)c2ccc(O)cc2)C(C(O)=O)=C(C1)\C=C\CC
• InChI: InChI=1/C19H21N3O5S/c1-2-3-4-11-9-28-18-14(17(25)22(18)15(11)19(26)27)21-16(24)13(20)10-5-7-12(23)8-6-10/h3-8,13-14,18,23H,2,9,20H2,1H3,(H,21,24)(H,26,27)/b4-3+/t13-,14-,18+/m1/s1

Potential Energy
Epot(MMFF94)=128.322 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.459 g/mol
• logS: -4.32939
• SlogP: 1.1923
• Reactive groups: 0

Topological Properties

• Globularity: 0.0407796
• Sterimol/B1: 3.47967
• Sterimol/B2: 3.68309
• Sterimol/B3: 3.96423
• Sterimol/B4: 7.19908
• Sterimol/L: 18.3445

Surface and Volume Properties

• Accessible surface: 666.68
• Positive charged surface: 387.353
• Negative charged surface: 253.707
• Volume: 361.125
• Hydrophobic surface: 335.425
• Hydrophilic surface: 331.255

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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