PUBCHEM-ZINC06878965

MMsINC code: MMs03886075

• 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)=137.184 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: 0.0314771
• Sterimol/B1: 3.06977
• Sterimol/B2: 3.25028
• Sterimol/B3: 5.05204
• Sterimol/B4: 6.46122
• Sterimol/L: 24.585

Surface and Volume Properties

• Accessible surface: 773.611
• Positive charged surface: 438.545
• Negative charged surface: 300.37
• Volume: 433.875
• Hydrophobic surface: 423.63
• Hydrophilic surface: 349.981

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