PUBCHEM-ZINC06408707

MMsINC code: MMs03712244

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

Potential Energy
Epot(MMFF94)=68.6429 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: 0.0276846
• Sterimol/B1: 2.09352
• Sterimol/B2: 2.51857
• Sterimol/B3: 3.69573
• Sterimol/B4: 7.4964
• Sterimol/L: 19.1866

Surface and Volume Properties

• Accessible surface: 594.303
• Positive charged surface: 395.402
• Negative charged surface: 198.901
• Volume: 291
• Hydrophobic surface: 238.38
• Hydrophilic surface: 355.923

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