MMsINC Database Search


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MMsINC code: MMs01422763

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)C)cc1NC(=O)C1=CC(=O)Nc2c1cccc2

InChI:

InChI=1/C17H13ClN2O4S/c1-25(23,24)10-6-7-13(18)15(8-10)20-17(22)12-9-16(21)19-14-5-3-2-4-11(12)14/h2-9H,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.156 kcal/mol

Physical Properties
Molecular Weight: 376.82 g/mol	logS: -5.09619	SlogP: 2.7177	Reactive groups: 0

Topological Properties
Globularity: 0.0206537	Sterimol/B1: 2.07044	Sterimol/B2: 2.74567	Sterimol/B3: 4.15992
Sterimol/B4: 8.53853	Sterimol/L: 15.0072

Surface and Volume Properties
Accessible surface: 565.767	Positive charged surface: 245.289	Negative charged surface: 320.478	Volume: 311
Hydrophobic surface: 407.354	Hydrophilic surface: 158.413

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.