FDA-ZINC03830517

MMsINC code: MMs01726408

• Type: Ionized
• Formula: C₁₆H₁₈N₃O₄S-
• SMILES: S1C2N(C(=O)C2NC(=O)C(N)C=2CC=CCC=2)C(C(=O)[O-])=C(C1)C
• InChI: InChI=1/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11+,15-/m1/s1

Potential Energy
Epot(MMFF94)=71.7985 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.403 g/mol
• logS: -2.78331
• SlogP: -0.9861
• Reactive groups: 0

Topological Properties

• Globularity: 0.065916
• Sterimol/B1: 3.44807
• Sterimol/B2: 4.02573
• Sterimol/B3: 4.27794
• Sterimol/B4: 4.76255
• Sterimol/L: 16.5067

Surface and Volume Properties

• Accessible surface: 580.32
• Positive charged surface: 307.694
• Negative charged surface: 244.243
• Volume: 312.5
• Hydrophobic surface: 285.919
• Hydrophilic surface: 294.401

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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