PUBCHEM-ZINC05766467

MMsINC code: MMs03379611

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=132.338 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: 0.0823228
• Sterimol/B1: 2.84909
• Sterimol/B2: 4.55832
• Sterimol/B3: 4.66247
• Sterimol/B4: 6.61458
• Sterimol/L: 15.2282

Surface and Volume Properties

• Accessible surface: 580.313
• Positive charged surface: 291.567
• Negative charged surface: 250.565
• Volume: 342.25
• Hydrophobic surface: 354.831
• Hydrophilic surface: 225.482

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