ENAMINE-ZINC03291275

MMsINC code: MMs01353434

• Type: Neutral
• Formula: C₁₆H₁₅N₃O₇S₂
• SMILES: s1cccc1S(=O)(=O)Nc1ccc(cc1)C(=O)NN\C(=C/CC(O)=O)\C(O)=O
• InChI: InChI=1/C16H15N3O7S2/c20-13(21)8-7-12(16(23)24)17-18-15(22)10-3-5-11(6-4-10)19-28(25,26)14-2-1-9-27-14/h1-7,9,17,19H,8H2,(H,18,22)(H,20,21)(H,23,24)/b12-7+

Potential Energy
Epot(MMFF94)=102.913 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.442 g/mol
• logS: -3.30012
• SlogP: 1.2265
• Reactive groups: 0

Topological Properties

• Globularity: 0.11365
• Sterimol/B1: 2.4546
• Sterimol/B2: 4.26169
• Sterimol/B3: 5.66335
• Sterimol/B4: 6.68284
• Sterimol/L: 17.2895

Surface and Volume Properties

• Accessible surface: 645.464
• Positive charged surface: 302.018
• Negative charged surface: 343.445
• Volume: 341
• Hydrophobic surface: 304.357
• Hydrophilic surface: 341.107

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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