PUBCHEM-ZINC05887395

MMsINC code: MMs03429735

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₃S
• SMILES: SCC(=O)CNC(=O)C(NC(=O)C(N)CC(C)C)Cc1ccccc1
• InChI: InChI=1/C18H27N3O3S/c1-12(2)8-15(19)17(23)21-16(9-13-6-4-3-5-7-13)18(24)20-10-14(22)11-25/h3-7,12,15-16,25H,8-11,19H2,1-2H3,(H,20,24)(H,21,23)/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=99.1797 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.498 g/mol
• logS: -4.33564
• SlogP: 0.70237
• Reactive groups: 1

Topological Properties

• Globularity: 0.0620298
• Sterimol/B1: 2.19583
• Sterimol/B2: 2.51993
• Sterimol/B3: 4.48171
• Sterimol/B4: 10.2895
• Sterimol/L: 17.8138

Surface and Volume Properties

• Accessible surface: 646.294
• Positive charged surface: 419.272
• Negative charged surface: 227.022
• Volume: 361.25
• Hydrophobic surface: 425.89
• Hydrophilic surface: 220.404

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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