PUBCHEM-ZINC03869951

MMsINC code: MMs03079102

• Type: Neutral
• Formula: C₁₀H₁₇N₃O₆S₂
• SMILES: S(S)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C10H17N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)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)/t5-,6+/m0/s1

Potential Energy
Epot(MMFF94)=61.4185 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.393 g/mol
• logS: -1.79467
• SlogP: -1.5579
• Reactive groups: 1

Topological Properties

• Globularity: 0.0540997
• Sterimol/B1: 3.47777
• Sterimol/B2: 3.63412
• Sterimol/B3: 4.01739
• Sterimol/B4: 5.79597
• Sterimol/L: 17.8912

Surface and Volume Properties

• Accessible surface: 569.544
• Positive charged surface: 348.916
• Negative charged surface: 220.628
• Volume: 276.125
• Hydrophobic surface: 221.874
• Hydrophilic surface: 347.67

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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