ANALYTICONDISCOVERY-ZINC04221502

MMsINC code: MMs00029877

• Type: Neutral
• Formula: C₂₆H₃₄N₄O₈S₂
• SMILES: s1cccc1C(=O)NC1CC(N(C1)C(=O)C1CCCCC1C(=O)N1CC(NC(=O)CSC)CC1C(O)=O)C(O)=O
• InChI: InChI=1/C26H34N4O8S2/c1-39-13-21(31)27-14-9-18(25(35)36)29(11-14)23(33)16-5-2-3-6-17(16)24(34)30-12-15(10-19(30)26(37)38)28-22(32)20-7-4-8-40-20/h4,7-8,14-19H,2-3,5-6,9-13H2,1H3,(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t14-,15-,16+,17+,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=125.555 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 594.71 g/mol
• logS: -4.42397
• SlogP: 0.8717
• Reactive groups: 0

Topological Properties

• Globularity: 0.0984623
• Sterimol/B1: 2.53248
• Sterimol/B2: 4.97646
• Sterimol/B3: 7.0736
• Sterimol/B4: 8.27113
• Sterimol/L: 24.5506

Surface and Volume Properties

• Accessible surface: 892.186
• Positive charged surface: 544.51
• Negative charged surface: 347.676
• Volume: 519.25
• Hydrophobic surface: 586.407
• Hydrophilic surface: 305.779

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0