ENAMINE-ZINC03339534

MMsINC code: MMs01382243

• Type: Neutral
• Formula: C₁₆H₂₀N₄O₅S₂
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CNC(C(=O)Nc1ccc(S(=O)(=O)N)cc1)C
• InChI: InChI=1/C16H20N4O5S2/c1-11(19-10-12-2-6-14(7-3-12)26(17,22)23)16(21)20-13-4-8-15(9-5-13)27(18,24)25/h2-9,11,19H,10H2,1H3,(H,20,21)(H2,17,22,23)(H2,18,24,25)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=34.7071 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.491 g/mol
• logS: -3.90224
• SlogP: 0.3646
• Reactive groups: 0

Topological Properties

• Globularity: 0.0421839
• Sterimol/B1: 2.11358
• Sterimol/B2: 2.49322
• Sterimol/B3: 4.70987
• Sterimol/B4: 7.73135
• Sterimol/L: 20.9247

Surface and Volume Properties

• Accessible surface: 665.776
• Positive charged surface: 350.756
• Negative charged surface: 315.019
• Volume: 342.75
• Hydrophobic surface: 330.464
• Hydrophilic surface: 335.312

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 1