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MMsINC code: MMs01513174

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₄S

SMILES:

Clc1ccc(cc1)CNC(=O)c1cc(S(=O)(=O)N)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3701 kcal/mol

Physical Properties
Molecular Weight: 354.814 g/mol	logS: -4.31019	SlogP: 2.1924	Reactive groups: 0

Topological Properties
Globularity: 0.0723727	Sterimol/B1: 2.56547	Sterimol/B2: 3.49834	Sterimol/B3: 3.83156
Sterimol/B4: 9.26189	Sterimol/L: 15.4835

Surface and Volume Properties
Accessible surface: 586.585	Positive charged surface: 310.797	Negative charged surface: 275.788	Volume: 299
Hydrophobic surface: 409.85	Hydrophilic surface: 176.735

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

MMs01513175
ENAMINE-ZINC03569701