CHEMBLOCK-ZINC01076344

MMsINC code: MMs00514390

• Type: Neutral
• Formula: C₁₈H₁₈Cl₂N₂O₃S
• SMILES: Clc1cc(S(=O)(=O)N2CCCC2C(=O)Nc2ccccc2C)ccc1Cl
• InChI: InChI=1/C18H18Cl2N2O3S/c1-12-5-2-3-6-16(12)21-18(23)17-7-4-10-22(17)26(24,25)13-8-9-14(19)15(20)11-13/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3,(H,21,23)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=86.3116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.325 g/mol
• logS: -5.4763
• SlogP: 4.09362
• Reactive groups: 0

Topological Properties

• Globularity: 0.137771
• Sterimol/B1: 2.55665
• Sterimol/B2: 4.45983
• Sterimol/B3: 5.90814
• Sterimol/B4: 6.95025
• Sterimol/L: 17.0121

Surface and Volume Properties

• Accessible surface: 631.447
• Positive charged surface: 303.396
• Negative charged surface: 328.052
• Volume: 352.5
• Hydrophobic surface: 571.061
• Hydrophilic surface: 60.386

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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