NCID-ZINC05203270

MMsINC code: MMs02448787

• Type: Neutral
• Formula: C₂₇H₃₅NO₉S
• SMILES: S(CC)C1=CC=C2C(=CC1=O)C(NC1OC(CO)C(O)C(O)C1O)CCc1c2c(OC)c(OC)c(OC)c1
• InChI: InChI=1/C27H35NO9S/c1-5-38-20-9-7-14-15(11-17(20)30)16(28-27-24(33)23(32)22(31)19(12-29)37-27)8-6-13-10-18(34-2)25(35-3)26(36-4)21(13)14/h7,9-11,16,19,22-24,27-29,31-33H,5-6,8,12H2,1-4H3/t16-,19-,22+,23+,24+,27+/m0/s1

Potential Energy
Epot(MMFF94)=243.563 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 549.641 g/mol
• logS: -4.42568
• SlogP: 0.94617
• Reactive groups: 1

Topological Properties

• Globularity: 0.180607
• Sterimol/B1: 2.14559
• Sterimol/B2: 4.1229
• Sterimol/B3: 5.58038
• Sterimol/B4: 14.503
• Sterimol/L: 16.2232

Surface and Volume Properties

• Accessible surface: 810.205
• Positive charged surface: 624.107
• Negative charged surface: 186.098
• Volume: 494.5
• Hydrophobic surface: 540.071
• Hydrophilic surface: 270.134

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