ENAMINE-ZINC06047613

MMsINC code: MMs01650569

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=103.172 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: 0.0728771
• Sterimol/B1: 2.66778
• Sterimol/B2: 3.82987
• Sterimol/B3: 4.70917
• Sterimol/B4: 6.46912
• Sterimol/L: 16.3446

Surface and Volume Properties

• Accessible surface: 556.492
• Positive charged surface: 306.094
• Negative charged surface: 250.398
• Volume: 290.75
• Hydrophobic surface: 289.632
• Hydrophilic surface: 266.86

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