NCID-ZINC03870222

MMsINC code: MMs02381314

• Type: Neutral
• Formula: C₁₃H₂₁N₃O₈S
• SMILES: S(C(=O)C(O)C)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=75.084 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.39 g/mol
• logS: -1.20627
• SlogP: -2.4953
• Reactive groups: 0

Topological Properties

• Globularity: 0.0490721
• Sterimol/B1: 2.07698
• Sterimol/B2: 2.39715
• Sterimol/B3: 3.99812
• Sterimol/B4: 9.81375
• Sterimol/L: 17.8487

Surface and Volume Properties

• Accessible surface: 644.558
• Positive charged surface: 421.575
• Negative charged surface: 222.983
• Volume: 319.625
• Hydrophobic surface: 214.121
• Hydrophilic surface: 430.437

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0