NCID-ZINC04962418

MMsINC code: MMs02419130

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₆S
• SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CCCc1ccccc1
• InChI: InChI=1/C19H27N3O6S/c20-14(19(27)28)8-9-16(23)22-15(18(26)21-11-17(24)25)12-29-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/t14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=77.6108 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.506 g/mol
• logS: -2.72543
• SlogP: 0.23007
• Reactive groups: 0

Topological Properties

• Globularity: 0.0399178
• Sterimol/B1: 3.20893
• Sterimol/B2: 3.97276
• Sterimol/B3: 4.84746
• Sterimol/B4: 11.6035
• Sterimol/L: 19.6773

Surface and Volume Properties

• Accessible surface: 771.882
• Positive charged surface: 486.552
• Negative charged surface: 285.33
• Volume: 394.875
• Hydrophobic surface: 418.661
• Hydrophilic surface: 353.221

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 0