MMsINC Database Search


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MMsINC code: MMs01704375

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₄S

SMILES:

Clc1ncc(S(=O)(=O)NC(Cc2ccccc2)C(OC)=O)cc1

InChI:

InChI=1/C15H15ClN2O4S/c1-22-15(19)13(9-11-5-3-2-4-6-11)18-23(20,21)12-7-8-14(16)17-10-12/h2-8,10,13,18H,9H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9652 kcal/mol

Physical Properties
Molecular Weight: 354.814 g/mol	logS: -3.24781	SlogP: 1.79757	Reactive groups: 0

Topological Properties
Globularity: 0.130095	Sterimol/B1: 2.46065	Sterimol/B2: 3.21269	Sterimol/B3: 4.09319
Sterimol/B4: 8.30643	Sterimol/L: 15.7617

Surface and Volume Properties
Accessible surface: 546.132	Positive charged surface: 286.015	Negative charged surface: 260.118	Volume: 302
Hydrophobic surface: 444.917	Hydrophilic surface: 101.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.