NCID-ZINC05495940

MMsINC code: MMs02467396

• Type: Neutral
• Formula: C₃₁H₃₅NO₁₀S
• SMILES: S1CCN(CC1)C1CC(OC(C)C1O)OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C31H35NO10S/c1-14-26(34)18(32-7-9-43-10-8-32)11-21(41-14)42-20-13-31(39,15(2)33)12-17-23(20)30(38)25-24(28(17)36)27(35)16-5-4-6-19(40-3)22(16)29(25)37/h4-6,14,18,20-21,26,34,36,38-39H,7-13H2,1-3H3/t14-,18+,20-,21-,26+,31-/m0/s1

Potential Energy
Epot(MMFF94)=216.45 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 613.684 g/mol
• logS: -5.38675
• SlogP: 2.21447
• Reactive groups: 0

Topological Properties

• Globularity: 0.0767444
• Sterimol/B1: 2.11116
• Sterimol/B2: 6.20921
• Sterimol/B3: 6.52672
• Sterimol/B4: 8.74858
• Sterimol/L: 18.4789

Surface and Volume Properties

• Accessible surface: 836.172
• Positive charged surface: 583.707
• Negative charged surface: 252.465
• Volume: 537.875
• Hydrophobic surface: 557.219
• Hydrophilic surface: 278.953

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 11
• 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