PUBCHEM-ZINC05118767

MMsINC code: MMs03205320

• Type: Tautomer
• Formula: C₂₀H₂₁N₃O₅S
• SMILES: s1cccc1/C(/O)=C\1/C(N(CCCN(C)C)C(=O)C/1=O)c1cc([N+](=O)[O-])ccc1
• InChI: InChI=1/C20H21N3O5S/c1-21(2)9-5-10-22-17(13-6-3-7-14(12-13)23(27)28)16(19(25)20(22)26)18(24)15-8-4-11-29-15/h3-4,6-8,11-12,17,24H,5,9-10H2,1-2H3/b18-16-/t17-/m1/s1

Potential Energy
Epot(MMFF94)=106.323 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.47 g/mol
• logS: -4.55916
• SlogP: 3.1252
• Reactive groups: 1

Topological Properties

• Globularity: 0.127017
• Sterimol/B1: 3.92213
• Sterimol/B2: 4.66294
• Sterimol/B3: 6.10776
• Sterimol/B4: 6.3979
• Sterimol/L: 14.919

Surface and Volume Properties

• Accessible surface: 597.937
• Positive charged surface: 360.987
• Negative charged surface: 236.95
• Volume: 370.625
• Hydrophobic surface: 406.915
• Hydrophilic surface: 191.022

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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