FDA-ZINC03830517

MMsINC code: MMs01726407

• Type: Neutral
• Formula: C₁₆H₁₉N₃O₄S
• 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)/t10-,11+,15-/m1/s1

Potential Energy
Epot(MMFF94)=105.124 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.411 g/mol
• logS: -2.52286
• SlogP: 0.3486
• Reactive groups: 0

Topological Properties

• Globularity: 0.0738253
• Sterimol/B1: 3.55459
• Sterimol/B2: 3.61121
• Sterimol/B3: 4.60858
• Sterimol/B4: 5.20255
• Sterimol/L: 15.264

Surface and Volume Properties

• Accessible surface: 571.191
• Positive charged surface: 359.654
• Negative charged surface: 185.871
• Volume: 310.25
• Hydrophobic surface: 280.085
• Hydrophilic surface: 291.106

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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