PUBCHEM-ZINC04096306

MMsINC code: MMs03089839

• Type: Neutral
• Formula: C₁₂H₂₂N₂O₆S
• SMILES: SCC(NC(=O)CCNC(=O)C(O)C(CO)(C)C)C(O)=O
• InChI: InChI=1/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/t7-,9-/m0/s1

Potential Energy
Epot(MMFF94)=73.1546 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.382 g/mol
• logS: -1.00213
• SlogP: -1.6287
• Reactive groups: 1

Topological Properties

• Globularity: 0.0731577
• Sterimol/B1: 2.37137
• Sterimol/B2: 3.22361
• Sterimol/B3: 5.32619
• Sterimol/B4: 5.69983
• Sterimol/L: 16.8767

Surface and Volume Properties

• Accessible surface: 552.233
• Positive charged surface: 368.439
• Negative charged surface: 183.794
• Volume: 287.375
• Hydrophobic surface: 247.14
• Hydrophilic surface: 305.093

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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