ENAMINE-ZINC06047617

MMsINC code: MMs01650573

• Type: Neutral
• Formula: C₁₄H₁₅N₃O₆S
• SMILES: S1CC(NC(=O)C1CC(=O)Nc1ccc(cc1[N+](=O)[O-])C)C(O)=O
• InChI: InChI=1/C14H15N3O6S/c1-7-2-3-8(10(4-7)17(22)23)15-12(18)5-11-13(19)16-9(6-24-11)14(20)21/h2-4,9,11H,5-6H2,1H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11-/m1/s1

Potential Energy
Epot(MMFF94)=102.693 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.355 g/mol
• logS: -4.04217
• SlogP: 0.91662
• Reactive groups: 0

Topological Properties

• Globularity: 0.041251
• Sterimol/B1: 2.5536
• Sterimol/B2: 3.14341
• Sterimol/B3: 3.64254
• Sterimol/B4: 6.49001
• Sterimol/L: 17.738

Surface and Volume Properties

• Accessible surface: 562.319
• Positive charged surface: 302.36
• Negative charged surface: 259.959
• Volume: 289.75
• Hydrophobic surface: 287.71
• Hydrophilic surface: 274.609

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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