ASINEX-ZINC04756038

MMsINC code: MMs00369688

• Type: Tautomer
• Formula: C₂₀H₂₁N₃O₅S
• SMILES: s1cccc1C(=O)C1C(N(CCCN(C)C)C(=O)C1=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C20H21N3O5S/c1-21(2)10-4-11-22-17(13-6-8-14(9-7-13)23(27)28)16(19(25)20(22)26)18(24)15-5-3-12-29-15/h3,5-9,12,16-17H,4,10-11H2,1-2H3/t16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=89.8035 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.47 g/mol
• logS: -4.4575
• SlogP: 2.655
• Reactive groups: 0

Topological Properties

• Globularity: 0.0776565
• Sterimol/B1: 3.57167
• Sterimol/B2: 3.8988
• Sterimol/B3: 3.90051
• Sterimol/B4: 8.34309
• Sterimol/L: 17.6899

Surface and Volume Properties

• Accessible surface: 629.499
• Positive charged surface: 335.11
• Negative charged surface: 294.389
• Volume: 370.625
• Hydrophobic surface: 445.989
• Hydrophilic surface: 183.51

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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