PUBCHEM-ZINC05766474

MMsINC code: MMs03379617

• Type: Neutral
• Formula: C₁₈H₁₇N₃O₄S₂
• SMILES: S1C2N(C(=O)C2NC(=O)C(N)c2c3c(sc2)cccc3)C(C(O)=O)=C(C1)C
• InChI: InChI=1/C18H17N3O4S2/c1-8-6-27-17-13(16(23)21(17)14(8)18(24)25)20-15(22)12(19)10-7-26-11-5-3-2-4-9(10)11/h2-5,7,12-13,17H,6,19H2,1H3,(H,20,22)(H,24,25)/t12-,13+,17+/m0/s1

Potential Energy
Epot(MMFF94)=129.581 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.483 g/mol
• logS: -4.54383
• SlogP: 1.7551
• Reactive groups: 0

Topological Properties

• Globularity: 0.166697
• Sterimol/B1: 3.50136
• Sterimol/B2: 5.29779
• Sterimol/B3: 5.31977
• Sterimol/B4: 5.70483
• Sterimol/L: 13.7309

Surface and Volume Properties

• Accessible surface: 587.106
• Positive charged surface: 287.443
• Negative charged surface: 261.549
• Volume: 343.375
• Hydrophobic surface: 351.23
• Hydrophilic surface: 235.876

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1