PUBCHEM-ZINC05631710

MMsINC code: MMs03329707

• Type: Neutral
• Formula: C₁₂H₁₆N₂O₅S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)\C=C(/O)\C
• InChI: InChI=1/C12H16N2O5S/c1-5(15)4-6(16)13-7-9(17)14-8(11(18)19)12(2,3)20-10(7)14/h4,7-8,10,15H,1-3H3,(H,13,16)(H,18,19)/b5-4-/t7-,8-,10+/m1/s1

Potential Energy
Epot(MMFF94)=110.811 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.335 g/mol
• logS: -1.8375
• SlogP: 0.0799
• Reactive groups: 0

Topological Properties

• Globularity: 0.0760283
• Sterimol/B1: 3.18453
• Sterimol/B2: 3.96254
• Sterimol/B3: 3.97313
• Sterimol/B4: 4.136
• Sterimol/L: 15.3218

Surface and Volume Properties

• Accessible surface: 511.148
• Positive charged surface: 262.461
• Negative charged surface: 224.396
• Volume: 257.375
• Hydrophobic surface: 233.306
• Hydrophilic surface: 277.842

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