FDA-ZINC03830463

MMsINC code: MMs01726328

• Type: Ionized
• Formula: C₁₆H₁₈N₃O₅S-
• SMILES: S1C2N(C(=O)C2NC(=O)C(N)C=2CC=CCC=2)C(C(=O)[O-])=C(OC)C1
• InChI: InChI=1/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/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)=82.1142 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.402 g/mol
• logS: -2.85277
• SlogP: -1.4021
• Reactive groups: 0

Topological Properties

• Globularity: 0.0994793
• Sterimol/B1: 2.67006
• Sterimol/B2: 3.92027
• Sterimol/B3: 4.70286
• Sterimol/B4: 7.09029
• Sterimol/L: 15.1729

Surface and Volume Properties

• Accessible surface: 596.045
• Positive charged surface: 338.357
• Negative charged surface: 230.25
• Volume: 320
• Hydrophobic surface: 290.63
• Hydrophilic surface: 305.415

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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