NCID-ZINC05103862

MMsINC code: MMs02440200

• Type: Neutral
• Formula: C₂₇H₃₃NO₁₀S
• SMILES: S(C)C1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(OC)c(OC)c(OC2OC(CO)C(O)C(O)C2O)c1
• InChI: InChI=1/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,19-,22+,23+,24+,27+/m0/s1

Potential Energy
Epot(MMFF94)=240.925 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 563.624 g/mol
• logS: -4.51146
• SlogP: 0.47277
• Reactive groups: 1

Topological Properties

• Globularity: 0.122909
• Sterimol/B1: 2.26921
• Sterimol/B2: 3.06487
• Sterimol/B3: 6.30762
• Sterimol/B4: 10.8186
• Sterimol/L: 18.4819

Surface and Volume Properties

• Accessible surface: 790.896
• Positive charged surface: 568.608
• Negative charged surface: 222.288
• Volume: 495.875
• Hydrophobic surface: 518.764
• Hydrophilic surface: 272.132

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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