PUBCHEM-ZINC06068228

MMsINC code: MMs03521157

• Type: Neutral
• Formula: C₁₅H₁₈NO₆S₂+
• SMILES: S(O)(=O)(=O)c1cc(ccc1)C[N+](C)(C)c1cc(S(O)(=O)=O)ccc1
• InChI: InChI=1/C15H17NO6S2/c1-16(2,13-6-4-8-15(10-13)24(20,21)22)11-12-5-3-7-14(9-12)23(17,18)19/h3-10H,11H2,1-2H3,(H-,17,18,19,20,21,22)/p+1

Potential Energy
Epot(MMFF94)=78.0413 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.442 g/mol
• logS: -3.04995
• SlogP: 1.0821
• Reactive groups: 0

Topological Properties

• Globularity: 0.122351
• Sterimol/B1: 2.98045
• Sterimol/B2: 3.94935
• Sterimol/B3: 4.97767
• Sterimol/B4: 5.80804
• Sterimol/L: 16.0341

Surface and Volume Properties

• Accessible surface: 555.304
• Positive charged surface: 280.692
• Negative charged surface: 274.612
• Volume: 304.75
• Hydrophobic surface: 285.704
• Hydrophilic surface: 269.6

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 1
• 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