AURORAFEINCHEMIE-ZINC04090327

MMsINC code: MMs00468533

• Type: Neutral
• Formula: C₁₈H₃₃N₃O₄S
• SMILES: S(CCC(NC(=O)C1CCC(CC1)CNC(=O)C(N)C(C)C)C(O)=O)C
• InChI: InChI=1/C18H33N3O4S/c1-11(2)15(19)17(23)20-10-12-4-6-13(7-5-12)16(22)21-14(18(24)25)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)=62.4494 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: 0.0481917
• Sterimol/B1: 3.4969
• Sterimol/B2: 3.90195
• Sterimol/B3: 4.69642
• Sterimol/B4: 7.994
• Sterimol/L: 18.2131

Surface and Volume Properties

• Accessible surface: 696.623
• Positive charged surface: 471.86
• Negative charged surface: 224.764
• Volume: 379.125
• Hydrophobic surface: 424.199
• Hydrophilic surface: 272.424

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