PUBCHEM-ZINC03874339

MMsINC code: MMs03082294

• Type: Neutral
• Formula: C₁₉H₃₅N₃O₄S
• SMILES: S(CCC(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)CC(C)C)C=O)C
• InChI: InChI=1/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/t15-,16+,17+/m0/s1

Potential Energy
Epot(MMFF94)=102.099 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.572 g/mol
• logS: -4.46065
• SlogP: 1.5049
• Reactive groups: 1

Topological Properties

• Globularity: 0.0902319
• Sterimol/B1: 2.06946
• Sterimol/B2: 5.36808
• Sterimol/B3: 5.68767
• Sterimol/B4: 6.19184
• Sterimol/L: 18.6536

Surface and Volume Properties

• Accessible surface: 704.226
• Positive charged surface: 460.544
• Negative charged surface: 243.682
• Volume: 399.375
• Hydrophobic surface: 465.734
• Hydrophilic surface: 238.492

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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