MMsINC Database Search


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MMsINC code: MMs01513203

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄S

SMILES:

Clc1ccc(NC(=O)c2ccc(S(=O)(=O)NCc3occc3)cc2)cc1

InChI:

InChI=1/C18H15ClN2O4S/c19-14-5-7-15(8-6-14)21-18(22)13-3-9-17(10-4-13)26(23,24)20-12-16-2-1-11-25-16/h1-11,20H,12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7602 kcal/mol

Physical Properties
Molecular Weight: 390.847 g/mol	logS: -5.44661	SlogP: 3.9302	Reactive groups: 0

Topological Properties
Globularity: 0.0520035	Sterimol/B1: 2.23522	Sterimol/B2: 2.27444	Sterimol/B3: 5.0909
Sterimol/B4: 7.59482	Sterimol/L: 20.5221

Surface and Volume Properties
Accessible surface: 631.012	Positive charged surface: 272.136	Negative charged surface: 358.876	Volume: 331
Hydrophobic surface: 493.548	Hydrophilic surface: 137.464

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.