PUBCHEM-ZINC02706960

MMsINC code: MMs02911567

• Type: Neutral
• Formula: C₁₂H₁₅Cl₃N₄O₃S₂
• SMILES: ClC(Cl)(Cl)C(NC(=O)CC)NC(=S)Nc1ccc(S(=O)(=O)N)cc1
• InChI: InChI=1/C12H15Cl3N4O3S2/c1-2-9(20)18-10(12(13,14)15)19-11(23)17-7-3-5-8(6-4-7)24(16,21)22/h3-6,10H,2H2,1H3,(H,18,20)(H2,16,21,22)(H2,17,19,23)/t10-/m0/s1

Potential Energy
Epot(MMFF94)=68.8846 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 433.768 g/mol
• logS: -5.54163
• SlogP: 2.2628
• Reactive groups: 0

Topological Properties

• Globularity: 0.0478515
• Sterimol/B1: 2.17358
• Sterimol/B2: 3.16492
• Sterimol/B3: 3.74066
• Sterimol/B4: 9.0544
• Sterimol/L: 16.0021

Surface and Volume Properties

• Accessible surface: 626.306
• Positive charged surface: 265.658
• Negative charged surface: 360.647
• Volume: 331.75
• Hydrophobic surface: 222.049
• Hydrophilic surface: 404.257

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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