ASINEX-ZINC04756038

MMsINC code: MMs00369687

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₅S
• SMILES: s1cccc1C(=O)C=1C(N(CCCN(C)C)C(=O)C=1O)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/h3,5-9,12,17,25H,4,10-11H2,1-2H3/t17-/m1/s1

Potential Energy
Epot(MMFF94)=83.7248 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.47 g/mol
• logS: -4.55916
• SlogP: 3.2818
• Reactive groups: 1

Topological Properties

• Globularity: 0.132608
• Sterimol/B1: 3.77162
• Sterimol/B2: 4.42312
• Sterimol/B3: 5.02006
• Sterimol/B4: 8.02679
• Sterimol/L: 16.9615

Surface and Volume Properties

• Accessible surface: 637.821
• Positive charged surface: 362.255
• Negative charged surface: 275.566
• Volume: 372.25
• Hydrophobic surface: 446.435
• Hydrophilic surface: 191.386

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