AURORAFEINCHEMIE-ZINC04084511

MMsINC code: MMs00467821

• Type: Neutral
• Formula: C₁₉H₃₅N₃O₄S
• SMILES: S(CCC(N)C(=O)NCC1CCC(CC1)C(=O)NC(C(CC)C)C(O)=O)C
• InChI: InChI=1/C19H35N3O4S/c1-4-12(2)16(19(25)26)22-17(23)14-7-5-13(6-8-14)11-21-18(24)15(20)9-10-27-3/h12-16H,4-11,20H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)/t12-,13-,14-,15+,16+/m1/s1

Potential Energy
Epot(MMFF94)=60.5402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.572 g/mol
• logS: -2.85123
• SlogP: 1.6049
• Reactive groups: 0

Topological Properties

• Globularity: 0.0374795
• Sterimol/B1: 2.5516
• Sterimol/B2: 2.90451
• Sterimol/B3: 4.42731
• Sterimol/B4: 9.61217
• Sterimol/L: 19.2921

Surface and Volume Properties

• Accessible surface: 729.851
• Positive charged surface: 501.516
• Negative charged surface: 228.335
• Volume: 399.875
• Hydrophobic surface: 455.069
• Hydrophilic surface: 274.782

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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