SIAL-ZINC03013801

MMsINC code: MMs03914799

• Type: Neutral
• Formula: C₁₅H₁₈N₂O₇S₂
• SMILES: S(=O)(=O)(NC(C(O)=O)CS(O)(=O)=O)c1c2c(ccc1)c(N(C)C)ccc2
• InChI: InChI=1/C15H18N2O7S2/c1-17(2)13-7-3-6-11-10(13)5-4-8-14(11)26(23,24)16-12(15(18)19)9-25(20,21)22/h3-8,12,16H,9H2,1-2H3,(H,18,19)(H,20,21,22)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=88.6268 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.448 g/mol
• logS: -3.04454
• SlogP: -0.0406
• Reactive groups: 0

Topological Properties

• Globularity: 0.166072
• Sterimol/B1: 2.40715
• Sterimol/B2: 4.1968
• Sterimol/B3: 5.84538
• Sterimol/B4: 5.99106
• Sterimol/L: 15.1668

Surface and Volume Properties

• Accessible surface: 548.67
• Positive charged surface: 334.241
• Negative charged surface: 210.148
• Volume: 322.125
• Hydrophobic surface: 322.191
• Hydrophilic surface: 226.479

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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