PUBCHEM-ZINC06878964

MMsINC code: MMs03886073

• Type: Neutral
• Formula: C₁₈H₁₉N₇O₅S₄
• SMILES: s1c(nnc1SCC=1CSC2N(C(=O)C2NC(=O)\C(=N/OC)\c2cc(sc2)N)C=1C(O)=O)NC
• InChI: InChI=1/C18H19N7O5S4/c1-20-17-22-23-18(34-17)33-6-8-5-32-15-11(14(27)25(15)12(8)16(28)29)21-13(26)10(24-30-2)7-3-9(19)31-4-7/h3-4,11,15H,5-6,19H2,1-2H3,(H,20,22)(H,21,26)(H,28,29)/b24-10+/t11-,15-/m1/s1

Potential Energy
Epot(MMFF94)=139.007 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.658 g/mol
• logS: -6.74162
• SlogP: 1.1049
• Reactive groups: 0

Topological Properties

• Globularity: 0.0368214
• Sterimol/B1: 3.61183
• Sterimol/B2: 3.73562
• Sterimol/B3: 4.94244
• Sterimol/B4: 6.82656
• Sterimol/L: 24.3417

Surface and Volume Properties

• Accessible surface: 798.54
• Positive charged surface: 457.895
• Negative charged surface: 306.269
• Volume: 435.25
• Hydrophobic surface: 427.369
• Hydrophilic surface: 371.171

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0