IBS-ZINC04089991

MMsINC code: MMs01880287

• Type: Neutral
• Formula: C₁₈H₃₃N₃O₄S
• SMILES: S(CCC(N)C(=O)NCC1CCC(CC1)C(=O)NC(C(C)C)C(O)=O)C
• InChI: InChI=1/C18H33N3O4S/c1-11(2)15(18(24)25)21-16(22)13-6-4-12(5-7-13)10-20-17(23)14(19)8-9-26-3/h11-15H,4-10,19H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/t12-,13-,14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=65.7354 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.545 g/mol
• logS: -2.33601
• SlogP: 1.2148
• Reactive groups: 0

Topological Properties

• Globularity: 0.0330914
• Sterimol/B1: 2.08475
• Sterimol/B2: 4.82459
• Sterimol/B3: 5.02468
• Sterimol/B4: 6.44984
• Sterimol/L: 19.0844

Surface and Volume Properties

• Accessible surface: 693.826
• Positive charged surface: 477.108
• Negative charged surface: 216.718
• Volume: 378.25
• Hydrophobic surface: 423.486
• Hydrophilic surface: 270.34

Pharmacophoric Properties

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