ENAMINE-ZINC02639781

MMsINC code: MMs01268330

• Type: Neutral
• Formula: C₁₉H₂₆Cl₂N₂O₃S
• SMILES: Clc1c(S(=O)(=O)N2CCC(CC2)C(=O)NC2CCCCC2C)cccc1Cl
• InChI: InChI=1/C19H26Cl2N2O3S/c1-13-5-2-3-7-16(13)22-19(24)14-9-11-23(12-10-14)27(25,26)17-8-4-6-15(20)18(17)21/h4,6,8,13-14,16H,2-3,5,7,9-12H2,1H3,(H,22,24)/t13-,16+/m1/s1

Potential Energy
Epot(MMFF94)=44.2626 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 433.4 g/mol
• logS: -4.92136
• SlogP: 4.089
• Reactive groups: 0

Topological Properties

• Globularity: 0.0871234
• Sterimol/B1: 2.33696
• Sterimol/B2: 2.83143
• Sterimol/B3: 5.90347
• Sterimol/B4: 6.24053
• Sterimol/L: 17.2744

Surface and Volume Properties

• Accessible surface: 639.088
• Positive charged surface: 367.905
• Negative charged surface: 271.183
• Volume: 378
• Hydrophobic surface: 544.683
• Hydrophilic surface: 94.405

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1