ANALYTICONDISCOVERY-ZINC04151667

MMsINC code: MMs00029439

• Type: Neutral
• Formula: C₂₇H₂₉N₅O₆S₃
• SMILES: s1cc(nc1C)C(=O)N1CCC(NS(=O)(=O)c2sccc2)CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
• InChI: InChI=1/C27H29N5O6S3/c1-16-29-22(15-40-16)26(34)32-10-9-18(31-41(36,37)24-8-5-11-39-24)13-23(32)25(33)30-21(27(35)38-2)12-17-14-28-20-7-4-3-6-19(17)20/h3-8,11,14-15,18,21,23,28,31H,9-10,12-13H2,1-2H3,(H,30,33)/t18-,21+,23-/m0/s1

Potential Energy
Epot(MMFF94)=165.98 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 615.756 g/mol
• logS: -5.28958
• SlogP: 2.84649
• Reactive groups: 0

Topological Properties

• Globularity: 0.0959836
• Sterimol/B1: 3.96282
• Sterimol/B2: 4.44219
• Sterimol/B3: 6.8003
• Sterimol/B4: 10.5551
• Sterimol/L: 18.5682

Surface and Volume Properties

• Accessible surface: 877.672
• Positive charged surface: 487.172
• Negative charged surface: 386.856
• Volume: 527
• Hydrophobic surface: 718.603
• Hydrophilic surface: 159.069

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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