PUBCHEM-ZINC04762982

MMsINC code: MMs03167828

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

Potential Energy
Epot(MMFF94)=76.6766 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: 0.0604669
• Sterimol/B1: 2.46306
• Sterimol/B2: 3.7977
• Sterimol/B3: 5.61194
• Sterimol/B4: 7.61468
• Sterimol/L: 19.7168

Surface and Volume Properties

• Accessible surface: 692.356
• Positive charged surface: 427.513
• Negative charged surface: 264.843
• Volume: 382.5
• Hydrophobic surface: 456.105
• Hydrophilic surface: 236.251

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