ENAMINE-ZINC03355155

MMsINC code: MMs01392242

• Type: Neutral
• Formula: C₁₆H₁₉N₃O₆S₂
• SMILES: S(=O)(=O)(N)c1cc(C(=O)NCCc2ccc(S(=O)(=O)N)cc2)c(OC)cc1
• InChI: InChI=1/C16H19N3O6S2/c1-25-15-7-6-13(27(18,23)24)10-14(15)16(20)19-9-8-11-2-4-12(5-3-11)26(17,21)22/h2-7,10H,8-9H2,1H3,(H,19,20)(H2,17,21,22)(H2,18,23,24)

Potential Energy
Epot(MMFF94)=32.5262 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.475 g/mol
• logS: -3.86398
• SlogP: -0.03753
• Reactive groups: 0

Topological Properties

• Globularity: 0.0365521
• Sterimol/B1: 2.48918
• Sterimol/B2: 3.41502
• Sterimol/B3: 3.92006
• Sterimol/B4: 9.50224
• Sterimol/L: 18.8979

Surface and Volume Properties

• Accessible surface: 659.232
• Positive charged surface: 382.082
• Negative charged surface: 277.149
• Volume: 340.875
• Hydrophobic surface: 355.039
• Hydrophilic surface: 304.193

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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