PUBCHEM-ZINC01437234

MMsINC code: MMs02805548

• Type: Neutral
• Formula: C₁₈H₁₉N₃O₃S
• SMILES: S=C(Nc1cc(O)c(cc1)C(O)=O)N1CCCCC1c1cccnc1
• InChI: InChI=1/C18H19N3O3S/c22-16-10-13(6-7-14(16)17(23)24)20-18(25)21-9-2-1-5-15(21)12-4-3-8-19-11-12/h3-4,6-8,10-11,15,22H,1-2,5,9H2,(H,20,25)(H,23,24)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=204.73 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.434 g/mol
• logS: -3.64714
• SlogP: 3.5049
• Reactive groups: 0

Topological Properties

• Globularity: 0.149903
• Sterimol/B1: 2.76977
• Sterimol/B2: 3.42537
• Sterimol/B3: 6.65299
• Sterimol/B4: 6.69072
• Sterimol/L: 14.0014

Surface and Volume Properties

• Accessible surface: 518.188
• Positive charged surface: 321.947
• Negative charged surface: 196.242
• Volume: 313.875
• Hydrophobic surface: 312.372
• Hydrophilic surface: 205.816

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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