MMsINC Database Search


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MMsINC code: MMs01826504

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₅S

SMILES:

Clc1cc(cc(OCC(=O)N(S(=O)(=O)c2ccc(NC(=O)C)cc2)C)c1)C

InChI:

InChI=1/C18H19ClN2O5S/c1-12-8-14(19)10-16(9-12)26-11-18(23)21(3)27(24,25)17-6-4-15(5-7-17)20-13(2)22/h4-10H,11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5866 kcal/mol

Physical Properties
Molecular Weight: 410.878 g/mol	logS: -4.96645	SlogP: 2.83292	Reactive groups: 0

Topological Properties
Globularity: 0.0634354	Sterimol/B1: 2.30904	Sterimol/B2: 3.5398	Sterimol/B3: 5.96555
Sterimol/B4: 8.41609	Sterimol/L: 17.9685

Surface and Volume Properties
Accessible surface: 649.63	Positive charged surface: 335.923	Negative charged surface: 313.707	Volume: 352.625
Hydrophobic surface: 506.748	Hydrophilic surface: 142.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.