ENAMINE-ZINC03181418

MMsINC code: MMs01297784

• Type: Neutral
• Formula: C₁₈H₁₉ClN₂O₃S
• SMILES: Clc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cc(ccc2)C)cc1
• InChI: InChI=1/C18H19ClN2O3S/c1-13-4-2-5-15(12-13)20-18(22)17-6-3-11-21(17)25(23,24)16-9-7-14(19)8-10-16/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,20,22)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=79.4532 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.88 g/mol
• logS: -5.05546
• SlogP: 3.44022
• Reactive groups: 0

Topological Properties

• Globularity: 0.0955726
• Sterimol/B1: 3.41444
• Sterimol/B2: 3.4552
• Sterimol/B3: 5.00405
• Sterimol/B4: 7.21631
• Sterimol/L: 17.2893

Surface and Volume Properties

• Accessible surface: 605.059
• Positive charged surface: 320.264
• Negative charged surface: 284.795
• Volume: 336
• Hydrophobic surface: 534.744
• Hydrophilic surface: 70.315

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