ANALYTICONDISCOVERY-ZINC04222683

MMsINC code: MMs00031184

• Type: Neutral
• Formula: C₂₅H₂₇N₃O₅S
• SMILES: s1cc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CC3(CCCC3)CC(O)=O)C2=O)cc1
• InChI: InChI=1/C25H27N3O5S/c29-21(12-25(13-22(30)31)6-1-2-7-25)27-8-9-28-20(14-27)23(32)26-19-4-3-16(11-18(19)24(28)33)17-5-10-34-15-17/h3-5,10-11,15,20H,1-2,6-9,12-14H2,(H,26,32)(H,30,31)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=162.326 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 481.573 g/mol
• logS: -5.99179
• SlogP: 3.4454
• Reactive groups: 0

Topological Properties

• Globularity: 0.0656314
• Sterimol/B1: 2.97643
• Sterimol/B2: 4.84291
• Sterimol/B3: 5.37625
• Sterimol/B4: 6.51395
• Sterimol/L: 19.8933

Surface and Volume Properties

• Accessible surface: 717.172
• Positive charged surface: 426.51
• Negative charged surface: 290.662
• Volume: 430.5
• Hydrophobic surface: 535.354
• Hydrophilic surface: 181.818

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 0