PUBCHEM-ZINC03809861

MMsINC code: MMs03076890

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₄S
• SMILES: S1C(C)(C)C(NC1C(NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)C(O)=O
• InChI: InChI=1/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19+,21-/m1/s1

Potential Energy
Epot(MMFF94)=121.2 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 441.552 g/mol
• logS: -4.9716
• SlogP: 2.19097
• Reactive groups: 0

Topological Properties

• Globularity: 0.0958566
• Sterimol/B1: 2.83031
• Sterimol/B2: 3.559
• Sterimol/B3: 4.54333
• Sterimol/B4: 8.6283
• Sterimol/L: 18.8931

Surface and Volume Properties

• Accessible surface: 730.354
• Positive charged surface: 448.78
• Negative charged surface: 281.574
• Volume: 415.5
• Hydrophobic surface: 538.739
• Hydrophilic surface: 191.615

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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