CHEMDIV-ZINC06045630

MMsINC code: MMs00997898

• Type: Ionized
• Formula: C₁₉H₂₁N₂O₄S-
• SMILES: S(=O)(=O)(NC1CCCCC1Nc1ccccc1C(=O)[O-])c1ccccc1
• InChI: InChI=1/C19H22N2O4S/c22-19(23)15-10-4-5-11-16(15)20-17-12-6-7-13-18(17)21-26(24,25)14-8-2-1-3-9-14/h1-5,8-11,17-18,20-21H,6-7,12-13H2,(H,22,23)/p-1/t17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=35.0488 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.453 g/mol
• logS: -3.99943
• SlogP: 1.7517
• Reactive groups: 0

Topological Properties

• Globularity: 0.163611
• Sterimol/B1: 3.85444
• Sterimol/B2: 3.88178
• Sterimol/B3: 4.74357
• Sterimol/B4: 6.86974
• Sterimol/L: 15.8832

Surface and Volume Properties

• Accessible surface: 588.577
• Positive charged surface: 322.915
• Negative charged surface: 265.662
• Volume: 340.875
• Hydrophobic surface: 476.309
• Hydrophilic surface: 112.268

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1