ASINEX-ZINC00631324

MMsINC code: MMs00143564

• Type: Ionized
• Formula: C₁₇H₁₅N₂O₅S-
• SMILES: S(=O)(=O)(N1CCCC1C(=O)[O-])c1c2c3c(ccc2)C(=O)N(c3cc1)C
• InChI: InChI=1/C17H16N2O5S/c1-18-12-7-8-14(10-4-2-5-11(15(10)12)16(18)20)25(23,24)19-9-3-6-13(19)17(21)22/h2,4-5,7-8,13H,3,6,9H2,1H3,(H,21,22)/p-1/t13-/m0/s1

Potential Energy
Epot(MMFF94)=74.3562 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.382 g/mol
• logS: -4.20349
• SlogP: 0.3328
• Reactive groups: 0

Topological Properties

• Globularity: 0.155561
• Sterimol/B1: 2.6739
• Sterimol/B2: 3.4346
• Sterimol/B3: 5.20843
• Sterimol/B4: 7.2763
• Sterimol/L: 13.6116

Surface and Volume Properties

• Accessible surface: 520.026
• Positive charged surface: 293.689
• Negative charged surface: 220.047
• Volume: 306
• Hydrophobic surface: 351.22
• Hydrophilic surface: 168.806

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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