ENAMINE-ZINC03322352

MMsINC code: MMs01370917

• Type: Neutral
• Formula: C₁₄H₁₅N₃O₇S
• SMILES: S1CC(NC(=O)C1CC(=O)Nc1cc([N+](=O)[O-])ccc1OC)C(O)=O
• InChI: InChI=1/C14H15N3O7S/c1-24-10-3-2-7(17(22)23)4-8(10)15-12(18)5-11-13(19)16-9(6-25-11)14(20)21/h2-4,9,11H,5-6H2,1H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11-/m0/s1

Potential Energy
Epot(MMFF94)=113.924 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.354 g/mol
• logS: -3.61863
• SlogP: 0.6168
• Reactive groups: 0

Topological Properties

• Globularity: 0.0170692
• Sterimol/B1: 2.57402
• Sterimol/B2: 3.01136
• Sterimol/B3: 3.01376
• Sterimol/B4: 8.57792
• Sterimol/L: 16.9828

Surface and Volume Properties

• Accessible surface: 579.097
• Positive charged surface: 337.249
• Negative charged surface: 241.847
• Volume: 299
• Hydrophobic surface: 280.762
• Hydrophilic surface: 298.335

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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