BACHEM-ZINC04899576

MMsINC code: MMs00485055

• Type: Neutral
• Formula: C₁₂H₂₁N₃O₆S
• SMILES: S(CCC(NC=O)C(=O)NC(C(=O)NC(C(O)=O)CO)C)C
• InChI: InChI=1/C12H21N3O6S/c1-7(10(18)15-9(5-16)12(20)21)14-11(19)8(13-6-17)3-4-22-2/h6-9,16H,3-5H2,1-2H3,(H,13,17)(H,14,19)(H,15,18)(H,20,21)/t7-,8-,9-/m0/s1

Potential Energy
Epot(MMFF94)=72.7271 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.381 g/mol
• logS: -1.31869
• SlogP: -2.0795
• Reactive groups: 0

Topological Properties

• Globularity: 0.0595635
• Sterimol/B1: 2.29424
• Sterimol/B2: 2.56143
• Sterimol/B3: 4.77982
• Sterimol/B4: 7.61708
• Sterimol/L: 17.6126

Surface and Volume Properties

• Accessible surface: 596.898
• Positive charged surface: 398.788
• Negative charged surface: 198.11
• Volume: 297.25
• Hydrophobic surface: 276.983
• Hydrophilic surface: 319.915

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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