NCID-ZINC04705852

MMsINC code: MMs02394496

• Type: Neutral
• Formula: C₂₉H₂₆N₄O₄S
• SMILES: S=C1N=CNc2n(cnc12)C1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C1O
• InChI: InChI=1/C29H26N4O4S/c34-24-22(37-28(25(24)35)33-18-32-23-26(33)30-17-31-27(23)38)16-36-29(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,22,24-25,28,34-35H,16H2,(H,30,31,38)/t22-,24+,25-,28+/m0/s1

Potential Energy
Epot(MMFF94)=219.355 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.617 g/mol
• logS: -7.51689
• SlogP: 4.0473
• Reactive groups: 0

Topological Properties

• Globularity: 0.206641
• Sterimol/B1: 2.67743
• Sterimol/B2: 3.38349
• Sterimol/B3: 8.7885
• Sterimol/B4: 9.33941
• Sterimol/L: 17.0326

Surface and Volume Properties

• Accessible surface: 784.663
• Positive charged surface: 464.995
• Negative charged surface: 319.668
• Volume: 480.375
• Hydrophobic surface: 536.965
• Hydrophilic surface: 247.698

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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