NCID-ZINC05085204

MMsINC code: MMs02438657

• Type: Neutral
• Formula: C₃₀H₃₀N₂O₇S
• SMILES: S(OC1CC(OC1COC(c1ccccc1)(c1ccccc1)c1ccccc1)N1C=C(C)C(=O)NC1=O)(=O)(=O)C
• InChI: InChI=1/C30H30N2O7S/c1-21-19-32(29(34)31-28(21)33)27-18-25(39-40(2,35)36)26(38-27)20-37-30(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19,25-27H,18,20H2,1-2H3,(H,31,33,34)/t25-,26-,27-/m0/s1

Potential Energy
Epot(MMFF94)=141.309 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.643 g/mol
• logS: -6.51006
• SlogP: 4.222
• Reactive groups: 0

Topological Properties

• Globularity: 0.231205
• Sterimol/B1: 2.81918
• Sterimol/B2: 5.26092
• Sterimol/B3: 6.44036
• Sterimol/B4: 10.6096
• Sterimol/L: 16.4662

Surface and Volume Properties

• Accessible surface: 779.722
• Positive charged surface: 416.208
• Negative charged surface: 363.514
• Volume: 506.5
• Hydrophobic surface: 591.872
• Hydrophilic surface: 187.85

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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