CHEMBRIDGE-ZINC02682853

MMsINC code: MMs00713283

• Type: Ionized
• Formula: C₁₇H₁₂Cl₃N₄O₅S-
• SMILES: ClC(Cl)(Cl)C(NC(=O)c1ccccc1[N+](=O)[O-])NC(=S)Nc1ccc(cc1)C(=O)[O-]
• InChI: InChI=1/C17H13Cl3N4O5S/c18-17(19,20)15(22-13(25)11-3-1-2-4-12(11)24(28)29)23-16(30)21-10-7-5-9(6-8-10)14(26)27/h1-8,15H,(H,22,25)(H,26,27)(H2,21,23,30)/p-1/t15-/m1/s1

Potential Energy
Epot(MMFF94)=78.4281 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.731 g/mol
• logS: -7.89387
• SlogP: 2.7909
• Reactive groups: 0

Topological Properties

• Globularity: 0.119608
• Sterimol/B1: 2.56009
• Sterimol/B2: 2.81486
• Sterimol/B3: 6.71712
• Sterimol/B4: 8.70077
• Sterimol/L: 17.2875

Surface and Volume Properties

• Accessible surface: 691.868
• Positive charged surface: 206.318
• Negative charged surface: 485.551
• Volume: 383.75
• Hydrophobic surface: 292.155
• Hydrophilic surface: 399.713

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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: 0