NCID-ZINC01589717

MMsINC code: MMs02244918

• Type: Neutral
• Formula: C₁₁H₁₈N₂O₆S₂
• SMILES: S(O)(=O)(=O)CN(NC(Cc1ccccc1)C)CS(O)(=O)=O
• InChI: InChI=1/C11H18N2O6S2/c1-10(7-11-5-3-2-4-6-11)12-13(8-20(14,15)16)9-21(17,18)19/h2-6,10,12H,7-9H2,1H3,(H,14,15,16)(H,17,18,19)/t10-/m1/s1

Potential Energy
Epot(MMFF94)=97.7947 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.405 g/mol
• logS: -0.55746
• SlogP: -1.01663
• Reactive groups: 0

Topological Properties

• Globularity: 0.0876485
• Sterimol/B1: 2.48688
• Sterimol/B2: 3.86342
• Sterimol/B3: 4.69261
• Sterimol/B4: 6.02447
• Sterimol/L: 14.3621

Surface and Volume Properties

• Accessible surface: 511.564
• Positive charged surface: 263.85
• Negative charged surface: 247.713
• Volume: 274.625
• Hydrophobic surface: 263.552
• Hydrophilic surface: 248.012

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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