ANALYTICONDISCOVERY-ZINC04221474

MMsINC code: MMs00029835

• Type: Neutral
• Formula: C₂₄H₃₁N₅O₈S
• SMILES: S(CC(=O)N1CC(NC(=O)C2CC2)CC1C(O)=O)CC(=O)N1CC(NC(=O)c2n(ccc2)C)CC1C(O)=O
• InChI: InChI=1/C24H31N5O8S/c1-27-6-2-3-16(27)22(33)26-15-8-18(24(36)37)29(10-15)20(31)12-38-11-19(30)28-9-14(7-17(28)23(34)35)25-21(32)13-4-5-13/h2-3,6,13-15,17-18H,4-5,7-12H2,1H3,(H,25,32)(H,26,33)(H,34,35)(H,36,37)/t14-,15-,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=110.261 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 549.605 g/mol
• logS: -2.32053
• SlogP: -0.5183
• Reactive groups: 0

Topological Properties

• Globularity: 0.0424467
• Sterimol/B1: 2.42468
• Sterimol/B2: 3.25843
• Sterimol/B3: 5.95073
• Sterimol/B4: 11.1985
• Sterimol/L: 19.799

Surface and Volume Properties

• Accessible surface: 895.97
• Positive charged surface: 574.457
• Negative charged surface: 321.513
• Volume: 488.875
• Hydrophobic surface: 502.29
• Hydrophilic surface: 393.68

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