PUBCHEM-ZINC04102188

MMsINC code: MMs03091679

• Type: Neutral
• Formula: C₁₆H₁₉N₃O₄S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)Cc1ccc(N)cc1
• InChI: InChI=1/C16H19N3O4S/c1-16(2)12(15(22)23)19-13(21)11(14(19)24-16)18-10(20)7-8-3-5-9(17)6-4-8/h3-6,11-12,14H,7,17H2,1-2H3,(H,18,20)(H,22,23)/t11-,12+,14-/m1/s1

Potential Energy
Epot(MMFF94)=135.929 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.411 g/mol
• logS: -3.20049
• SlogP: 0.44297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0703689
• Sterimol/B1: 2.02401
• Sterimol/B2: 2.82539
• Sterimol/B3: 5.3914
• Sterimol/B4: 5.93079
• Sterimol/L: 17.1556

Surface and Volume Properties

• Accessible surface: 582.214
• Positive charged surface: 315.031
• Negative charged surface: 232.647
• Volume: 312.375
• Hydrophobic surface: 300.03
• Hydrophilic surface: 282.184

Pharmacophoric Properties

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