NCID-ZINC01669775

MMsINC code: MMs02305842

• Type: Neutral
• Formula: C₁₅H₁₇NO₆S₂
• SMILES: S(O)(=O)(=O)c1cc(N(Cc2ccc(S(O)(=O)=O)cc2)CC)ccc1
• InChI: InChI=1/C15H17NO6S2/c1-2-16(13-4-3-5-15(10-13)24(20,21)22)11-12-6-8-14(9-7-12)23(17,18)19/h3-10H,2,11H2,1H3,(H,17,18,19)(H,20,21,22)

Potential Energy
Epot(MMFF94)=58.1308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.434 g/mol
• logS: -3.50754
• SlogP: 1.3415
• Reactive groups: 0

Topological Properties

• Globularity: 0.142939
• Sterimol/B1: 2.23902
• Sterimol/B2: 3.89335
• Sterimol/B3: 4.38837
• Sterimol/B4: 7.82559
• Sterimol/L: 16.1522

Surface and Volume Properties

• Accessible surface: 571.462
• Positive charged surface: 266.245
• Negative charged surface: 305.217
• Volume: 303.125
• Hydrophobic surface: 294.413
• Hydrophilic surface: 277.049

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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