ENAMINE-ZINC03406824

MMsINC code: MMs01423318

• Type: Neutral
• Formula: C₂₁H₂₃ClN₂O₅S
• SMILES: Clc1ccc(S(=O)(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(OC)=O)cc1
• InChI: InChI=1/C21H23ClN2O5S/c1-29-21(26)18(14-15-6-3-2-4-7-15)23-20(25)19-8-5-13-24(19)30(27,28)17-11-9-16(22)10-12-17/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H,23,25)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=96.4731 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 450.943 g/mol
• logS: -4.99522
• SlogP: 2.39357
• Reactive groups: 0

Topological Properties

• Globularity: 0.114557
• Sterimol/B1: 2.29731
• Sterimol/B2: 3.53832
• Sterimol/B3: 5.66101
• Sterimol/B4: 11.0983
• Sterimol/L: 17.2656

Surface and Volume Properties

• Accessible surface: 684.769
• Positive charged surface: 397.595
• Negative charged surface: 287.173
• Volume: 399.375
• Hydrophobic surface: 605.442
• Hydrophilic surface: 79.327

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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