ANALYTICONDISCOVERY-ZINC04221493

MMsINC code: MMs00029867

• Type: Neutral
• Formula: C₂₃H₃₀N₄O₈S₂
• SMILES: s1cccc1C(=O)NC1CC(N(C1)C(=O)CCCC(=O)N1CC(NC(=O)CSC)CC1C(O)=O)C(O)=O
• InChI: InChI=1/C23H30N4O8S2/c1-36-12-18(28)24-13-8-15(22(32)33)26(10-13)19(29)5-2-6-20(30)27-11-14(9-16(27)23(34)35)25-21(31)17-4-3-7-37-17/h3-4,7,13-16H,2,5-6,8-12H2,1H3,(H,24,28)(H,25,31)(H,32,33)(H,34,35)/t13-,14-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=92.1774 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.645 g/mol
• logS: -3.2938
• SlogP: 0.2356
• Reactive groups: 0

Topological Properties

• Globularity: 0.0347731
• Sterimol/B1: 2.38552
• Sterimol/B2: 3.48004
• Sterimol/B3: 4.47127
• Sterimol/B4: 12.4587
• Sterimol/L: 19.5146

Surface and Volume Properties

• Accessible surface: 886.951
• Positive charged surface: 532.779
• Negative charged surface: 354.171
• Volume: 484.75
• Hydrophobic surface: 547.378
• Hydrophilic surface: 339.573

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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