NCID-ZINC04743192

MMsINC code: MMs02399430

• Type: Neutral
• Formula: C₁₈H₂₂N₆O₄S
• SMILES: S(=O)(=O)(NCCCCC(Nc1ncnc2[nH]cnc12)C(O)=O)c1ccc(cc1)C
• InChI: InChI=1/C18H22N6O4S/c1-12-5-7-13(8-6-12)29(27,28)23-9-3-2-4-14(18(25)26)24-17-15-16(20-10-19-15)21-11-22-17/h5-8,10-11,14,23H,2-4,9H2,1H3,(H,25,26)(H2,19,20,21,22,24)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=49.3751 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.478 g/mol
• logS: -4.28705
• SlogP: 1.67522
• Reactive groups: 0

Topological Properties

• Globularity: 0.0675076
• Sterimol/B1: 3.16762
• Sterimol/B2: 3.37969
• Sterimol/B3: 4.43226
• Sterimol/B4: 8.60801
• Sterimol/L: 15.8346

Surface and Volume Properties

• Accessible surface: 701.646
• Positive charged surface: 466.555
• Negative charged surface: 235.091
• Volume: 368.875
• Hydrophobic surface: 416.946
• Hydrophilic surface: 284.7

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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