ENAMINE-ZINC03345190

MMsINC code: MMs01385786

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₅S₂
• SMILES: S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• InChI: InChI=1/C18H21N3O5S2/c19-27(23,24)16-8-6-14(7-9-16)13-20-18(22)15-4-3-5-17(12-15)28(25,26)21-10-1-2-11-21/h3-9,12H,1-2,10-11,13H2,(H,20,22)(H2,19,23,24)

Potential Energy
Epot(MMFF94)=21.6927 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.514 g/mol
• logS: -3.99146
• SlogP: 1.3149
• Reactive groups: 0

Topological Properties

• Globularity: 0.0600526
• Sterimol/B1: 2.097
• Sterimol/B2: 3.3108
• Sterimol/B3: 5.33806
• Sterimol/B4: 6.82686
• Sterimol/L: 20.4786

Surface and Volume Properties

• Accessible surface: 671.464
• Positive charged surface: 375.806
• Negative charged surface: 295.658
• Volume: 363.75
• Hydrophobic surface: 437.529
• Hydrophilic surface: 233.935

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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