NCID-ZINC05460606

MMsINC code: MMs02463772

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=111.592 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: 0.0774292
• Sterimol/B1: 2.3439
• Sterimol/B2: 5.0995
• Sterimol/B3: 5.68037
• Sterimol/B4: 7.17763
• Sterimol/L: 16.3851

Surface and Volume Properties

• Accessible surface: 680.586
• Positive charged surface: 438.327
• Negative charged surface: 242.259
• Volume: 389.5
• Hydrophobic surface: 430.943
• Hydrophilic surface: 249.643

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