IBS-ZINC05341997

MMsINC code: MMs01940173

• Type: Neutral
• Formula: C₂₀H₂₁NO₃S
• SMILES: s1cccc1\C=C/1\Oc2c(ccc(O)c2CN2CC(CCC2)C)C\1=O
• InChI: InChI=1/C20H21NO3S/c1-13-4-2-8-21(11-13)12-16-17(22)7-6-15-19(23)18(24-20(15)16)10-14-5-3-9-25-14/h3,5-7,9-10,13,22H,2,4,8,11-12H2,1H3/b18-10-/t13-/m1/s1

Potential Energy
Epot(MMFF94)=78.4933 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.458 g/mol
• logS: -4.82058
• SlogP: 4.5682
• Reactive groups: 1

Topological Properties

• Globularity: 0.125625
• Sterimol/B1: 3.20936
• Sterimol/B2: 4.22822
• Sterimol/B3: 4.44354
• Sterimol/B4: 8.69146
• Sterimol/L: 13.9908

Surface and Volume Properties

• Accessible surface: 582.562
• Positive charged surface: 364.549
• Negative charged surface: 218.013
• Volume: 339
• Hydrophobic surface: 468.891
• Hydrophilic surface: 113.671

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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: 0
• Oprea's lead like rule: 1