PUBCHEM-ZINC05949343

MMsINC code: MMs03456962

• Type: Neutral
• Formula: C₁₆H₁₉N₃O₅S
• SMILES: S(=O)(=O)(NC(CCCNC(=O)N)C(O)=O)c1cc2c(cc1)cccc2
• InChI: InChI=1/C16H19N3O5S/c17-16(22)18-9-3-6-14(15(20)21)19-25(23,24)13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10,14,19H,3,6,9H2,(H,20,21)(H3,17,18,22)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=0.538209 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.41 g/mol
• logS: -3.6199
• SlogP: 1.0198
• Reactive groups: 0

Topological Properties

• Globularity: 0.179526
• Sterimol/B1: 3.22782
• Sterimol/B2: 4.57615
• Sterimol/B3: 5.34343
• Sterimol/B4: 8.31181
• Sterimol/L: 14.1629

Surface and Volume Properties

• Accessible surface: 584.158
• Positive charged surface: 331.801
• Negative charged surface: 246.252
• Volume: 319.375
• Hydrophobic surface: 304.335
• Hydrophilic surface: 279.823

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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