PUBCHEM-ZINC06363114

MMsINC code: MMs03687365

• Type: Neutral
• Formula: C₁₃H₂₁N₃O₆S
• SMILES: SCC(NC(=O)CCCC(N)C(O)=O)C(=O)NC(C=C)C(O)=O
• InChI: InChI=1/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8-,9+/m0/s1

Potential Energy
Epot(MMFF94)=85.1072 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.392 g/mol
• logS: -1.38887
• SlogP: -1.2614
• Reactive groups: 1

Topological Properties

• Globularity: 0.0576415
• Sterimol/B1: 2.13746
• Sterimol/B2: 3.64415
• Sterimol/B3: 5.02248
• Sterimol/B4: 5.35697
• Sterimol/L: 18.8557

Surface and Volume Properties

• Accessible surface: 599.131
• Positive charged surface: 372.601
• Negative charged surface: 226.53
• Volume: 308
• Hydrophobic surface: 218.587
• Hydrophilic surface: 380.544

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: 0