ENAMINE-ZINC05938371

MMsINC code: MMs01647416

• Type: Ionized
• Formula: C₂₂H₁₉N₂O₄S-
• SMILES: S(=O)([O-])(=[NH])c1ccc(cc1)C(NC(=O)Cc1c2c3c(ccc2oc1)cccc3)C
• InChI: InChI=1/C22H20N2O4S/c1-14(15-6-9-18(10-7-15)29(23,26)27)24-21(25)12-17-13-28-20-11-8-16-4-2-3-5-19(16)22(17)20/h2-11,13-14H,12H2,1H3,(H3,23,24,25,26,27)/p-1/t14-/m0/s1

Potential Energy
Epot(MMFF94)=61.1523 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.47 g/mol
• logS: -7.2618
• SlogP: 4.07297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0566711
• Sterimol/B1: 2.23436
• Sterimol/B2: 2.29706
• Sterimol/B3: 5.40609
• Sterimol/B4: 9.12706
• Sterimol/L: 17.9491

Surface and Volume Properties

• Accessible surface: 651.615
• Positive charged surface: 309.937
• Negative charged surface: 327.301
• Volume: 370.375
• Hydrophobic surface: 483.92
• Hydrophilic surface: 167.695

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• Acid groups: 3
• 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