ANALYTICONDISCOVERY-ZINC04221531

MMsINC code: MMs00029923

• Type: Neutral
• Formula: C₂₆H₃₂N₆O₈S
• SMILES: S(CC(=O)N1CC(NC(=O)c2n(ccc2)C)CC1C(O)=O)CC(=O)N1CC(NC(=O)c2n(ccc2)C)CC1C(O)=O
• InChI: InChI=1/C26H32N6O8S/c1-29-7-3-5-17(29)23(35)27-15-9-19(25(37)38)31(11-15)21(33)13-41-14-22(34)32-12-16(10-20(32)26(39)40)28-24(36)18-6-4-8-30(18)2/h3-8,15-16,19-20H,9-14H2,1-2H3,(H,27,35)(H,28,36)(H,37,38)(H,39,40)/t15-,16-,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=106.916 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.642 g/mol
• logS: -2.26972
• SlogP: 0.0832
• Reactive groups: 0

Topological Properties

• Globularity: 0.0471624
• Sterimol/B1: 2.43714
• Sterimol/B2: 3.29594
• Sterimol/B3: 6.11399
• Sterimol/B4: 11.1922
• Sterimol/L: 19.4754

Surface and Volume Properties

• Accessible surface: 940.53
• Positive charged surface: 602.498
• Negative charged surface: 338.031
• Volume: 524.125
• Hydrophobic surface: 572.143
• Hydrophilic surface: 368.387

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