NCID-ZINC05460609

MMsINC code: MMs02463774

• Type: Neutral
• Formula: C₁₉H₃₀N₄O₃S
• SMILES: S(CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)N)C
• InChI: InChI=1/C19H30N4O3S/c1-4-12(2)16(17(21)24)23-19(26)15(10-13-8-6-5-7-9-13)22-18(25)14(20)11-27-3/h5-9,12,14-16H,4,10-11,20H2,1-3H3,(H2,21,24)(H,22,25)(H,23,26)/t12-,14+,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=111.272 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.54 g/mol
• logS: -3.97282
• SlogP: 0.42037
• Reactive groups: 0

Topological Properties

• Globularity: 0.0718611
• Sterimol/B1: 2.78558
• Sterimol/B2: 4.83006
• Sterimol/B3: 5.92229
• Sterimol/B4: 6.97568
• Sterimol/L: 16.6072

Surface and Volume Properties

• Accessible surface: 684.574
• Positive charged surface: 439.035
• Negative charged surface: 245.539
• Volume: 387.375
• Hydrophobic surface: 434.628
• Hydrophilic surface: 249.946

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1