FDA-ZINC00896717

MMsINC code: MMs01725311

• Type: Neutral
• Formula: C₃₁H₃₃N₃O₆S
• SMILES: S(=O)(=O)(NC(=O)c1cc(OC)c(cc1)Cc1c2cc(NC(OC3CCCC3)=O)ccc2n(c1)C)c1ccccc1C
• InChI: InChI=1/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)

Potential Energy
Epot(MMFF94)=92.2088 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 575.686 g/mol
• logS: -7.01048
• SlogP: 6.05509
• Reactive groups: 0

Topological Properties

• Globularity: 0.0728987
• Sterimol/B1: 3.80224
• Sterimol/B2: 4.01142
• Sterimol/B3: 5.10782
• Sterimol/B4: 12.1828
• Sterimol/L: 20.5335

Surface and Volume Properties

• Accessible surface: 902.563
• Positive charged surface: 589.913
• Negative charged surface: 308.342
• Volume: 534.625
• Hydrophobic surface: 750.477
• Hydrophilic surface: 152.086

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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