PUBCHEM-ZINC06267945

MMsINC code: MMs03648876

• Type: Neutral
• Formula: C₂₈H₃₁N₃O₄S
• SMILES: S(=O)(=O)(\N=C\1/C=CC=C/C/1=C(/O)\N1C2C(c3cc(ccc13)C)CN(CC2)C)c1ccc(OCC)cc1
• InChI: InChI=1/C28H31N3O4S/c1-4-35-20-10-12-21(13-11-20)36(33,34)29-25-8-6-5-7-22(25)28(32)31-26-14-9-19(2)17-23(26)24-18-30(3)16-15-27(24)31/h5-14,17,24,27,32H,4,15-16,18H2,1-3H3/b28-22+,29-25+/t24-,27-/m0/s1

Potential Energy
Epot(MMFF94)=130.5 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 505.639 g/mol
• logS: -6.34973
• SlogP: 4.72692
• Reactive groups: 0

Topological Properties

• Globularity: 0.360507
• Sterimol/B1: 3.13169
• Sterimol/B2: 5.56996
• Sterimol/B3: 7.5169
• Sterimol/B4: 8.30194
• Sterimol/L: 17.2915

Surface and Volume Properties

• Accessible surface: 732.23
• Positive charged surface: 484.252
• Negative charged surface: 247.978
• Volume: 476.375
• Hydrophobic surface: 619.462
• Hydrophilic surface: 112.768

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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