ENAMINE-ZINC02646512

MMsINC code: MMs01272529

• Type: Neutral
• Formula: C₂₉H₂₇NO₈S₂
• SMILES: s1c2CC(CCc2c(C(OC(C)C)=O)c1NC(=O)COC(=O)c1cc2S(=O)(=O)c3c(cccc3)C(=O)c2cc1)C
• InChI: InChI=1/C29H27NO8S2/c1-15(2)38-29(34)25-18-10-8-16(3)12-21(18)39-27(25)30-24(31)14-37-28(33)17-9-11-20-23(13-17)40(35,36)22-7-5-4-6-19(22)26(20)32/h4-7,9,11,13,15-16H,8,10,12,14H2,1-3H3,(H,30,31)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=125.855 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 581.666 g/mol
• logS: -8.76009
• SlogP: 4.61074
• Reactive groups: 0

Topological Properties

• Globularity: 0.0115908
• Sterimol/B1: 2.376
• Sterimol/B2: 3.46922
• Sterimol/B3: 3.62763
• Sterimol/B4: 11.7451
• Sterimol/L: 24.1672

Surface and Volume Properties

• Accessible surface: 880.004
• Positive charged surface: 493.186
• Negative charged surface: 386.818
• Volume: 506.75
• Hydrophobic surface: 614.538
• Hydrophilic surface: 265.466

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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