PUBCHEM-ZINC03869957

MMsINC code: MMs03079114

• Type: Neutral
• Formula: C₁₀H₁₇N₃O₉S₂
• SMILES: S(S(O)(=O)=O)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C10H17N3O9S2/c11-5(10(18)19)1-2-7(14)13-6(4-23-24(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/t5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=42.2011 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.39 g/mol
• logS: -0.82676
• SlogP: -3.1656
• Reactive groups: 0

Topological Properties

• Globularity: 0.0431109
• Sterimol/B1: 2.97231
• Sterimol/B2: 3.95005
• Sterimol/B3: 3.99896
• Sterimol/B4: 6.12354
• Sterimol/L: 17.8847

Surface and Volume Properties

• Accessible surface: 590.604
• Positive charged surface: 339.014
• Negative charged surface: 251.589
• Volume: 293.875
• Hydrophobic surface: 139.382
• Hydrophilic surface: 451.222

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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