CHEMBRIDGE-ZINC02905379

MMsINC code: MMs00740204

• Type: Ionized
• Formula: C₁₇H₁₂Cl₃N₄O₅S-
• SMILES: ClC(Cl)(Cl)C(NC(=O)c1cc([N+](=O)[O-])ccc1)NC(=S)Nc1ccc(cc1)C(=O)[O-]
• InChI: InChI=1/C17H13Cl3N4O5S/c18-17(19,20)15(22-13(25)10-2-1-3-12(8-10)24(28)29)23-16(30)21-11-6-4-9(5-7-11)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)=82.0813 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: 0.0733085
• Sterimol/B1: 2.54886
• Sterimol/B2: 5.15475
• Sterimol/B3: 6.33083
• Sterimol/B4: 8.18151
• Sterimol/L: 17.2613

Surface and Volume Properties

• Accessible surface: 694.49
• Positive charged surface: 202.716
• Negative charged surface: 491.774
• Volume: 382
• Hydrophobic surface: 274.795
• Hydrophilic surface: 419.695

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