ANALYTICONDISCOVERY-ZINC04222091

MMsINC code: MMs00030543

• Type: Neutral
• Formula: C₂₈H₃₇N₃O₅S₃
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N3CCSCC3)C)C(c2nc1NC(=O)CS(=O)(=O)c1ccccc1)C)C
• InChI: InChI=1/C28H37N3O5S3/c1-17(26(34)31-11-13-37-14-12-31)20-9-10-28(3)15-21-24(18(2)23(28)25(20)33)30-27(38-21)29-22(32)16-39(35,36)19-7-5-4-6-8-19/h4-8,17-18,20,23,25,33H,9-16H2,1-3H3,(H,29,30,32)/t17-,18-,20+,23+,25-,28-/m0/s1

Potential Energy
Epot(MMFF94)=151.773 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 591.818 g/mol
• logS: -6.41837
• SlogP: 3.81997
• Reactive groups: 0

Topological Properties

• Globularity: 0.0588889
• Sterimol/B1: 2.00408
• Sterimol/B2: 3.55428
• Sterimol/B3: 6.87306
• Sterimol/B4: 8.06141
• Sterimol/L: 24.4105

Surface and Volume Properties

• Accessible surface: 836.401
• Positive charged surface: 521.488
• Negative charged surface: 314.913
• Volume: 525.5
• Hydrophobic surface: 587.667
• Hydrophilic surface: 248.734

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0