NCID-ZINC01574257

MMsINC code: MMs02233483

• Type: Neutral
• Formula: C₁₁H₁₈N₄O₄S
• 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)/b8-4-

Potential Energy
Epot(MMFF94)=60.7731 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.355 g/mol
• logS: -0.63036
• SlogP: 0.2167
• Reactive groups: 1

Topological Properties

• Globularity: 0.0321347
• Sterimol/B1: 2.40918
• Sterimol/B2: 3.06651
• Sterimol/B3: 3.27953
• Sterimol/B4: 7.56746
• Sterimol/L: 16.6869

Surface and Volume Properties

• Accessible surface: 570.596
• Positive charged surface: 304.928
• Negative charged surface: 265.668
• Volume: 272.625
• Hydrophobic surface: 220.926
• Hydrophilic surface: 349.67

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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