ENAMINE-ZINC04980060

MMsINC code: MMs01571929

• Type: Ionized
• Formula: C₁₈H₁₇N₂O₅S-
• SMILES: S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(OC)cc1
• InChI: InChI=1/C18H18N2O5S/c1-25-13-6-8-14(9-7-13)26(23,24)20-17(18(21)22)10-12-11-19-16-5-3-2-4-15(12)16/h2-9,11,17,19-20H,10H2,1H3,(H,21,22)/p-1/t17-/m0/s1

Potential Energy
Epot(MMFF94)=47.6424 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.409 g/mol
• logS: -3.6488
• SlogP: 0.81597
• Reactive groups: 0

Topological Properties

• Globularity: 0.111704
• Sterimol/B1: 2.83871
• Sterimol/B2: 4.08511
• Sterimol/B3: 5.42232
• Sterimol/B4: 5.44917
• Sterimol/L: 16.9422

Surface and Volume Properties

• Accessible surface: 581.518
• Positive charged surface: 328.6
• Negative charged surface: 250.378
• Volume: 330.125
• Hydrophobic surface: 406.41
• Hydrophilic surface: 175.108

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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