PUBCHEM-ZINC03872734

MMsINC code: MMs03081439

• 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)=60.4902 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: 0.0358545
• Sterimol/B1: 2.87278
• Sterimol/B2: 3.75419
• Sterimol/B3: 4.09673
• Sterimol/B4: 5.93773
• Sterimol/L: 17.9463

Surface and Volume Properties

• Accessible surface: 563.152
• Positive charged surface: 326.06
• Negative charged surface: 237.092
• Volume: 271.5
• Hydrophobic surface: 242.564
• Hydrophilic surface: 320.588

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