MMsINC Database Search


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MMsINC code: MMs01621542

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)NCCc1ccccc1

InChI:

InChI=1/C19H23ClN2O3S/c1-3-22(4-2)26(24,25)18-14-16(10-11-17(18)20)19(23)21-13-12-15-8-6-5-7-9-15/h5-11,14H,3-4,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7799 kcal/mol

Physical Properties
Molecular Weight: 394.923 g/mol	logS: -4.66265	SlogP: 3.34297	Reactive groups: 0

Topological Properties
Globularity: 0.0471354	Sterimol/B1: 2.23097	Sterimol/B2: 4.06387	Sterimol/B3: 5.66574
Sterimol/B4: 6.20424	Sterimol/L: 19.2963

Surface and Volume Properties
Accessible surface: 638.794	Positive charged surface: 363.338	Negative charged surface: 275.456	Volume: 362.25
Hydrophobic surface: 507.086	Hydrophilic surface: 131.708

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

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Ions/Tautomers related molecules: no related molecules available.