PUBCHEM-ZINC03872733

MMsINC code: MMs03081437

• Type: Neutral
• Formula: C₁₀H₁₆N₄O₇S
• SMILES: S(N=O)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=77.0158 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.325 g/mol
• logS: -1.23363
• SlogP: -1.7213
• Reactive groups: 0

Topological Properties

• Globularity: 0.0514731
• Sterimol/B1: 3.03013
• Sterimol/B2: 3.23873
• Sterimol/B3: 3.89945
• Sterimol/B4: 5.1188
• Sterimol/L: 17.9076

Surface and Volume Properties

• Accessible surface: 545.375
• Positive charged surface: 318.506
• Negative charged surface: 226.869
• Volume: 270.125
• Hydrophobic surface: 223.325
• Hydrophilic surface: 322.05

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 0