MMsINC Database Search


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MMsINC code: MMs01590365

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₄S

SMILES:

Clc1ccc(cc1)CCNS(=O)(=O)c1cc(NC(=O)C)c(OC)cc1

InChI:

InChI=1/C17H19ClN2O4S/c1-12(21)20-16-11-15(7-8-17(16)24-2)25(22,23)19-10-9-13-3-5-14(18)6-4-13/h3-8,11,19H,9-10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5436 kcal/mol

Physical Properties
Molecular Weight: 382.868 g/mol	logS: -4.04635	SlogP: 2.82797	Reactive groups: 0

Topological Properties
Globularity: 0.106529	Sterimol/B1: 2.66628	Sterimol/B2: 3.59995	Sterimol/B3: 6.28258
Sterimol/B4: 7.42307	Sterimol/L: 17.6693

Surface and Volume Properties
Accessible surface: 638.701	Positive charged surface: 356.551	Negative charged surface: 282.149	Volume: 333
Hydrophobic surface: 505.268	Hydrophilic surface: 133.433

Pharmacophoric Properties
Hydrogen bond donors: 2	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.