NCID-ZINC05699493

MMsINC code: MMs02486244

• Type: Neutral
• Formula: C₁₇H₂₈N₄O₄S₃
• SMILES: S(CCC(NC(=O)C(NS(=O)(=O)Cc1ccccc1)CCSC)C(=O)NN)C
• InChI: InChI=1/C17H28N4O4S3/c1-26-10-8-14(17(23)20-18)19-16(22)15(9-11-27-2)21-28(24,25)12-13-6-4-3-5-7-13/h3-7,14-15,21H,8-12,18H2,1-2H3,(H,19,22)(H,20,23)/t14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=98.5617 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 448.633 g/mol
• logS: -3.98526
• SlogP: 0.7219
• Reactive groups: 0

Topological Properties

• Globularity: 0.0597911
• Sterimol/B1: 3.21883
• Sterimol/B2: 4.71616
• Sterimol/B3: 5.77675
• Sterimol/B4: 9.55158
• Sterimol/L: 18.4717

Surface and Volume Properties

• Accessible surface: 742.236
• Positive charged surface: 421.783
• Negative charged surface: 320.453
• Volume: 405.75
• Hydrophobic surface: 452.409
• Hydrophilic surface: 289.827

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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