NCID-ZINC01655054

MMsINC code: MMs02293686

• Type: Neutral
• Formula: C₁₄H₁₆N₄O₅S
• SMILES: S(=O)(=O)(NC(=O)NC(Cc1nc[nH]c1)C(O)=O)c1ccc(cc1)C
• InChI: InChI=1/C14H16N4O5S/c1-9-2-4-11(5-3-9)24(22,23)18-14(21)17-12(13(19)20)6-10-7-15-8-16-10/h2-5,7-8,12H,6H2,1H3,(H,15,16)(H,19,20)(H2,17,18,21)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=-14.1183 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.371 g/mol
• logS: -2.70755
• SlogP: 0.40189
• Reactive groups: 0

Topological Properties

• Globularity: 0.0793132
• Sterimol/B1: 3.41863
• Sterimol/B2: 3.62206
• Sterimol/B3: 4.62691
• Sterimol/B4: 6.53416
• Sterimol/L: 16.1015

Surface and Volume Properties

• Accessible surface: 580.211
• Positive charged surface: 351.269
• Negative charged surface: 228.942
• Volume: 298.75
• Hydrophobic surface: 327.544
• Hydrophilic surface: 252.667

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1