ANALYTICONDISCOVERY-ZINC04221851

MMsINC code: MMs00030241

• Type: Neutral
• Formula: C₂₅H₃₁N₃O₇S
• SMILES: S(C)c1cc(OC)c(cc1)C(=O)NC1CC(O)(CC(O)C1O)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C25H31N3O7S/c1-35-20-11-15(36-2)8-9-16(20)23(32)27-18-12-25(34,13-19(29)21(18)30)24(33)28-17(22(26)31)10-14-6-4-3-5-7-14/h3-9,11,17-19,21,29-30,34H,10,12-13H2,1-2H3,(H2,26,31)(H,27,32)(H,28,33)/t17-,18+,19-,21-,25+/m1/s1

Potential Energy
Epot(MMFF94)=151.395 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 517.603 g/mol
• logS: -4.82805
• SlogP: -0.02503
• Reactive groups: 0

Topological Properties

• Globularity: 0.135219
• Sterimol/B1: 2.44872
• Sterimol/B2: 6.09817
• Sterimol/B3: 6.82715
• Sterimol/B4: 8.07072
• Sterimol/L: 19.1857

Surface and Volume Properties

• Accessible surface: 813.419
• Positive charged surface: 525.721
• Negative charged surface: 287.697
• Volume: 470
• Hydrophobic surface: 529.879
• Hydrophilic surface: 283.54

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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