CHEMSTAR-ZINC04554788

MMsINC code: MMs01118373

• Type: Neutral
• Formula: C₁₃H₂₀N₂O₅S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(OCC)C
• InChI: InChI=1/C13H20N2O5S/c1-5-20-6(2)9(16)14-7-10(17)15-8(12(18)19)13(3,4)21-11(7)15/h6-8,11H,5H2,1-4H3,(H,14,16)(H,18,19)/t6-,7-,8+,11+/m0/s1

Potential Energy
Epot(MMFF94)=141.455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.378 g/mol
• logS: -2.4473
• SlogP: 0.0431
• Reactive groups: 0

Topological Properties

• Globularity: 0.0710738
• Sterimol/B1: 2.41066
• Sterimol/B2: 3.21783
• Sterimol/B3: 4.56967
• Sterimol/B4: 5.50044
• Sterimol/L: 16.0754

Surface and Volume Properties

• Accessible surface: 537.528
• Positive charged surface: 315.042
• Negative charged surface: 201.241
• Volume: 283.125
• Hydrophobic surface: 264.252
• Hydrophilic surface: 273.276

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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