NCID-ZINC01609242

MMsINC code: MMs02260485

• Type: Neutral
• Formula: C₁₅H₁₈N₂O₇S
• SMILES: S(C(C[N+](=O)[O-])c1ccc(cc1)C(=O)NC(C(O)=O)C)CCC(O)=O
• InChI: InChI=1/C15H18N2O7S/c1-9(15(21)22)16-14(20)11-4-2-10(3-5-11)12(8-17(23)24)25-7-6-13(18)19/h2-5,9,12H,6-8H2,1H3,(H,16,20)(H,18,19)(H,21,22)/t9-,12-/m1/s1

Potential Energy
Epot(MMFF94)=79.0061 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.382 g/mol
• logS: -3.45797
• SlogP: 1.5107
• Reactive groups: 1

Topological Properties

• Globularity: 0.0481754
• Sterimol/B1: 3.23563
• Sterimol/B2: 3.84169
• Sterimol/B3: 4.13311
• Sterimol/B4: 4.98346
• Sterimol/L: 19.3625

Surface and Volume Properties

• Accessible surface: 603.492
• Positive charged surface: 326.814
• Negative charged surface: 276.678
• Volume: 313
• Hydrophobic surface: 273.241
• Hydrophilic surface: 330.251

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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