PUBCHEM-ZINC04760924

MMsINC code: MMs03167225

• Type: Neutral
• Formula: C₁₉H₂₉N₃O₄S
• SMILES: S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)CCCC)C(=O)N)C
• InChI: InChI=1/C19H29N3O4S/c1-3-4-10-16(18(24)21-15(17(20)23)11-12-27-2)22-19(25)26-13-14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)/t15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=53.245 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.524 g/mol
• logS: -4.81203
• SlogP: 2.4612
• Reactive groups: 0

Topological Properties

• Globularity: 0.0654195
• Sterimol/B1: 2.50354
• Sterimol/B2: 2.57001
• Sterimol/B3: 5.38517
• Sterimol/B4: 10.9535
• Sterimol/L: 19.3552

Surface and Volume Properties

• Accessible surface: 728.421
• Positive charged surface: 468.081
• Negative charged surface: 260.34
• Volume: 386.25
• Hydrophobic surface: 488.13
• Hydrophilic surface: 240.291

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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: 1