PUBCHEM-ZINC05118767

MMsINC code: MMs03205317

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₅S
• SMILES: s1cccc1C(=O)C=1C(N(CCCN(C)C)C(=O)C=1O)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/h3-4,6-8,11-12,17,25H,5,9-10H2,1-2H3/t17-/m1/s1

Potential Energy
Epot(MMFF94)=84.2528 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: 0.135105
• Sterimol/B1: 3.62418
• Sterimol/B2: 4.86915
• Sterimol/B3: 5.19012
• Sterimol/B4: 7.87194
• Sterimol/L: 16.8925

Surface and Volume Properties

• Accessible surface: 655.11
• Positive charged surface: 375.664
• Negative charged surface: 279.447
• Volume: 371.125
• Hydrophobic surface: 461.824
• Hydrophilic surface: 193.286

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