ENAMINE-ZINC03304203

MMsINC code: MMs01360160

• Type: Neutral
• Formula: C₁₇H₂₁N₃O₅S₂
• SMILES: S(=O)(=O)(NCCC(=O)Nc1ccc(S(=O)(=O)N)cc1)c1cc(C)c(cc1)C
• InChI: InChI=1/C17H21N3O5S2/c1-12-3-6-16(11-13(12)2)27(24,25)19-10-9-17(21)20-14-4-7-15(8-5-14)26(18,22)23/h3-8,11,19H,9-10H2,1-2H3,(H,20,21)(H2,18,22,23)

Potential Energy
Epot(MMFF94)=29.8605 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.503 g/mol
• logS: -4.27566
• SlogP: 1.25794
• Reactive groups: 0

Topological Properties

• Globularity: 0.0553814
• Sterimol/B1: 2.40806
• Sterimol/B2: 2.54754
• Sterimol/B3: 5.50097
• Sterimol/B4: 7.89663
• Sterimol/L: 18.791

Surface and Volume Properties

• Accessible surface: 666.724
• Positive charged surface: 361.881
• Negative charged surface: 304.843
• Volume: 351.375
• Hydrophobic surface: 410.457
• Hydrophilic surface: 256.267

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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