PUBCHEM-ZINC04760722

MMsINC code: MMs03167145

• Type: Neutral
• Formula: C₁₉H₂₉N₃O₄S
• SMILES: S(CCC(NC(OCc1ccccc1)=O)C(=O)NC(C(CC)C)C(=O)N)C
• InChI: InChI=1/C19H29N3O4S/c1-4-13(2)16(17(20)23)22-18(24)15(10-11-27-3)21-19(25)26-12-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3,(H2,20,23)(H,21,25)(H,22,24)/t13-,15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=62.6877 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.524 g/mol
• logS: -4.49858
• SlogP: 2.3171
• Reactive groups: 0

Topological Properties

• Globularity: 0.0730266
• Sterimol/B1: 3.0258
• Sterimol/B2: 5.47364
• Sterimol/B3: 5.80415
• Sterimol/B4: 7.14698
• Sterimol/L: 19.3905

Surface and Volume Properties

• Accessible surface: 716.842
• Positive charged surface: 444.447
• Negative charged surface: 272.395
• Volume: 385.875
• Hydrophobic surface: 473.11
• Hydrophilic surface: 243.732

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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