PUBCHEM-ZINC05828441

MMsINC code: MMs03403913

• Type: Neutral
• Formula: C₁₀H₁₈N₃O₆S+
• SMILES: [SH2+]CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p+1/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=32.2723 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.335 g/mol
• logS: -0.68277
• SlogP: -3.1244
• Reactive groups: 0

Topological Properties

• Globularity: 0.0346697
• Sterimol/B1: 2.77029
• Sterimol/B2: 3.4576
• Sterimol/B3: 4.07931
• Sterimol/B4: 5.20995
• Sterimol/L: 17.9424

Surface and Volume Properties

• Accessible surface: 547.745
• Positive charged surface: 341.996
• Negative charged surface: 205.749
• Volume: 259.375
• Hydrophobic surface: 204.183
• Hydrophilic surface: 343.562

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 1
• 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