NCID-ZINC04403625

MMsINC code: MMs02384809

• Type: Neutral
• Formula: C₂₀H₁₈N₄O₁₀S₂
• SMILES: S(SCC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(O)=O)CC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(O)=O
• InChI: InChI=1/C20H18N4O10S2/c25-17(11-1-5-13(6-2-11)23(31)32)21-15(19(27)28)9-35-36-10-16(20(29)30)22-18(26)12-3-7-14(8-4-12)24(33)34/h1-8,15-16H,9-10H2,(H,21,25)(H,22,26)(H,27,28)(H,29,30)/t15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=126.964 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 538.514 g/mol
• logS: -7.1393
• SlogP: 1.9506
• Reactive groups: 1

Topological Properties

• Globularity: 0.0747378
• Sterimol/B1: 2.69729
• Sterimol/B2: 5.00286
• Sterimol/B3: 5.34261
• Sterimol/B4: 8.37761
• Sterimol/L: 18.7396

Surface and Volume Properties

• Accessible surface: 788.583
• Positive charged surface: 322.551
• Negative charged surface: 466.032
• Volume: 429.75
• Hydrophobic surface: 338.604
• Hydrophilic surface: 449.979

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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