IBS-ZINC05026997

MMsINC code: MMs01915570

• Type: Neutral
• Formula: C₂₀H₂₁NO₇S
• SMILES: s1cccc1C(=O)C1C(N(CCOCCO)C(=O)C1=O)c1cc(OC)c(O)cc1
• InChI: InChI=1/C20H21NO7S/c1-27-14-11-12(4-5-13(14)23)17-16(18(24)15-3-2-10-29-15)19(25)20(26)21(17)6-8-28-9-7-22/h2-5,10-11,16-17,22-23H,6-9H2,1H3/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=94.9644 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.454 g/mol
• logS: -3.19614
• SlogP: 1.5182
• Reactive groups: 0

Topological Properties

• Globularity: 0.206163
• Sterimol/B1: 2.16649
• Sterimol/B2: 4.16803
• Sterimol/B3: 6.86679
• Sterimol/B4: 9.73301
• Sterimol/L: 14.8706

Surface and Volume Properties

• Accessible surface: 678.163
• Positive charged surface: 435.819
• Negative charged surface: 242.343
• Volume: 373
• Hydrophobic surface: 483.145
• Hydrophilic surface: 195.018

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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