NCID-ZINC01574257

MMsINC code: MMs02233484

• Type: Ionized
• Formula: C₁₁H₁₆N₄O₄S-2
• SMILES: S=C(NNC(CCC(=O)[O-])=C)NN\C(=C\CC(=O)[O-])\C
• InChI: InChI=1/C11H18N4O4S/c1-7(3-5-9(16)17)12-14-11(20)15-13-8(2)4-6-10(18)19/h4,12-13H,1,3,5-6H2,2H3,(H,16,17)(H,18,19)(H2,14,15,20)/p-2/b8-4-

Potential Energy
Epot(MMFF94)=39.0367 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.339 g/mol
• logS: -1.15126
• SlogP: -2.4527
• Reactive groups: 1

Topological Properties

• Globularity: 0.0706137
• Sterimol/B1: 3.36338
• Sterimol/B2: 3.86098
• Sterimol/B3: 3.98179
• Sterimol/B4: 7.71172
• Sterimol/L: 14.9738

Surface and Volume Properties

• Accessible surface: 535.191
• Positive charged surface: 241.293
• Negative charged surface: 293.899
• Volume: 270.625
• Hydrophobic surface: 185.394
• Hydrophilic surface: 349.797

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 1
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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