ENAMINE-ZINC03522866

MMsINC code: MMs01489957

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₅S
• SMILES: S(=O)(=O)(N)c1ccc(NC(=O)C(OC(=O)c2cc3c4CC(CCc4[nH]c3cc2)C)C)cc1
• InChI: InChI=1/C23H25N3O5S/c1-13-3-9-20-18(11-13)19-12-15(4-10-21(19)26-20)23(28)31-14(2)22(27)25-16-5-7-17(8-6-16)32(24,29)30/h4-8,10,12-14,26H,3,9,11H2,1-2H3,(H,25,27)(H2,24,29,30)/t13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=70.8153 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.535 g/mol
• logS: -6.21079
• SlogP: 3.12404
• Reactive groups: 0

Topological Properties

• Globularity: 0.0331549
• Sterimol/B1: 2.53331
• Sterimol/B2: 3.13972
• Sterimol/B3: 5.76073
• Sterimol/B4: 6.49716
• Sterimol/L: 23.4082

Surface and Volume Properties

• Accessible surface: 749.182
• Positive charged surface: 457.073
• Negative charged surface: 286.661
• Volume: 407.875
• Hydrophobic surface: 481.416
• Hydrophilic surface: 267.766

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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