NCID-ZINC05119202

MMsINC code: MMs02442723

• Type: Ionized
• Formula: C₃₆H₃₀NO₄S-
• SMILES: S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(NC(OC(c1ccccc1)c1ccccc1)=O)C(=O)[O-]
• InChI: InChI=1/C36H31NO4S/c38-34(39)32(37-35(40)41-33(27-16-6-1-7-17-27)28-18-8-2-9-19-28)26-42-36(29-20-10-3-11-21-29,30-22-12-4-13-23-30)31-24-14-5-15-25-31/h1-25,32-33H,26H2,(H,37,40)(H,38,39)/p-1/t32-/m1/s1

Potential Energy
Epot(MMFF94)=133.885 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.705 g/mol
• logS: -9.9276
• SlogP: 6.753
• Reactive groups: 0

Topological Properties

• Globularity: 0.178911
• Sterimol/B1: 3.41918
• Sterimol/B2: 4.37111
• Sterimol/B3: 6.29027
• Sterimol/B4: 10.6844
• Sterimol/L: 18.9555

Surface and Volume Properties

• Accessible surface: 809.956
• Positive charged surface: 433.052
• Negative charged surface: 376.905
• Volume: 567
• Hydrophobic surface: 686.392
• Hydrophilic surface: 123.564

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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