PUBCHEM-ZINC05138509

MMsINC code: MMs03210515

• Type: Neutral
• Formula: C₁₂H₂₁N₃O₆S
• SMILES: SC(C(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CC
• InChI: InChI=1/C12H21N3O6S/c1-2-7(22)10(11(19)14-5-9(17)18)15-8(16)4-3-6(13)12(20)21/h6-7,10,22H,2-5,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/t6-,7+,10-/m0/s1

Potential Energy
Epot(MMFF94)=61.6584 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.381 g/mol
• logS: -1.21985
• SlogP: -1.4275
• Reactive groups: 1

Topological Properties

• Globularity: 0.0510487
• Sterimol/B1: 2.10478
• Sterimol/B2: 3.15902
• Sterimol/B3: 3.98943
• Sterimol/B4: 7.99316
• Sterimol/L: 17.8916

Surface and Volume Properties

• Accessible surface: 579.506
• Positive charged surface: 370.441
• Negative charged surface: 209.065
• Volume: 293.375
• Hydrophobic surface: 202.631
• Hydrophilic surface: 376.875

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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