NCID-ZINC06004124

MMsINC code: MMs02515261

• Type: Neutral
• Formula: C₂₈H₃₂N₂O₁₁S
• SMILES: S(C1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C1=N\C(=C\c2ccc(OC)cc2)\C(=O)N1CC=C
• InChI: InChI=1/C28H32N2O11S/c1-7-12-30-26(35)21(13-19-8-10-20(36-6)11-9-19)29-28(30)42-27-25(40-18(5)34)24(39-17(4)33)23(38-16(3)32)22(41-27)14-37-15(2)31/h7-11,13,22-25,27H,1,12,14H2,2-6H3/b21-13-/t22-,23-,24+,25+,27+/m1/s1

Potential Energy
Epot(MMFF94)=120.871 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 604.633 g/mol
• logS: -6.05609
• SlogP: 2.2366
• Reactive groups: 0

Topological Properties

• Globularity: 0.256577
• Sterimol/B1: 2.44828
• Sterimol/B2: 3.65793
• Sterimol/B3: 7.78119
• Sterimol/B4: 11.2845
• Sterimol/L: 16.3681

Surface and Volume Properties

• Accessible surface: 868.812
• Positive charged surface: 535.32
• Negative charged surface: 333.492
• Volume: 538.75
• Hydrophobic surface: 623.753
• Hydrophilic surface: 245.059

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 8
• 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