MMsINC Database Search


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MMsINC code: MMs01235049

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C19H21ClN2O4S/c20-17-7-6-16(19(23)21-9-8-15-4-2-1-3-5-15)14-18(17)27(24,25)22-10-12-26-13-11-22/h1-7,14H,8-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6273 kcal/mol

Physical Properties
Molecular Weight: 408.906 g/mol	logS: -4.29971	SlogP: 2.33337	Reactive groups: 0

Topological Properties
Globularity: 0.0358912	Sterimol/B1: 3.59266	Sterimol/B2: 3.62935	Sterimol/B3: 3.86878
Sterimol/B4: 5.99894	Sterimol/L: 20.3765

Surface and Volume Properties
Accessible surface: 651.665	Positive charged surface: 385.402	Negative charged surface: 266.263	Volume: 361.375
Hydrophobic surface: 540.682	Hydrophilic surface: 110.983

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.