PUBCHEM-ZINC04544546

MMsINC code: MMs03131715

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₅S₂
• SMILES: S(CCC(NC=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCSC)C(O)=O)C
• InChI: InChI=1/C20H29N3O5S2/c1-29-10-8-15(21-13-24)18(25)23-17(12-14-6-4-3-5-7-14)19(26)22-16(20(27)28)9-11-30-2/h3-7,13,15-17H,8-12H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)(H,27,28)/t15-,16+,17-/m1/s1

Potential Energy
Epot(MMFF94)=110.714 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.6 g/mol
• logS: -4.21704
• SlogP: 0.90407
• Reactive groups: 0

Topological Properties

• Globularity: 0.0879397
• Sterimol/B1: 2.83667
• Sterimol/B2: 3.47471
• Sterimol/B3: 5.12454
• Sterimol/B4: 10.4741
• Sterimol/L: 19.0614

Surface and Volume Properties

• Accessible surface: 744.898
• Positive charged surface: 459.32
• Negative charged surface: 285.578
• Volume: 423
• Hydrophobic surface: 482.13
• Hydrophilic surface: 262.768

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: 0