ASINEX-ZINC01357685

MMsINC code: MMs00244895

• Type: Neutral
• Formula: C₁₉H₂₇ClN₂O₃S
• SMILES: Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)NC2CCC(CC2)C)cc1
• InChI: InChI=1/C19H27ClN2O3S/c1-14-2-6-17(7-3-14)21-19(23)15-10-12-22(13-11-15)26(24,25)18-8-4-16(20)5-9-18/h4-5,8-9,14-15,17H,2-3,6-7,10-13H2,1H3,(H,21,23)/t14-,17+

Potential Energy
Epot(MMFF94)=32.3874 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.955 g/mol
• logS: -4.50052
• SlogP: 3.4356
• Reactive groups: 0

Topological Properties

• Globularity: 0.0742129
• Sterimol/B1: 2.26162
• Sterimol/B2: 2.81279
• Sterimol/B3: 5.27628
• Sterimol/B4: 6.84061
• Sterimol/L: 18.4229

Surface and Volume Properties

• Accessible surface: 643.178
• Positive charged surface: 389.894
• Negative charged surface: 253.285
• Volume: 368.75
• Hydrophobic surface: 544.81
• Hydrophilic surface: 98.368

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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