MMsINC Database Search


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MMsINC code: MMs00901285

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)c2ccc(cc2NC(=O)C)C(=O)N2CCCC2)cc1

InChI:

InChI=1/C19H19ClN2O4S/c1-13(23)21-17-12-14(19(24)22-10-2-3-11-22)4-9-18(17)27(25,26)16-7-5-15(20)6-8-16/h4-9,12H,2-3,10-11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.937 kcal/mol

Physical Properties
Molecular Weight: 406.89 g/mol	logS: -4.88569	SlogP: 3.3672	Reactive groups: 0

Topological Properties
Globularity: 0.0806095	Sterimol/B1: 2.23858	Sterimol/B2: 4.20053	Sterimol/B3: 5.09746
Sterimol/B4: 8.08782	Sterimol/L: 17.415

Surface and Volume Properties
Accessible surface: 607.703	Positive charged surface: 313.047	Negative charged surface: 294.655	Volume: 351.75
Hydrophobic surface: 484.748	Hydrophilic surface: 122.955

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.