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MMsINC code: MMs02937650

Type: Ionized
Formula: C₁₅H₂₀ClN₂O₄S-

SMILES:

Clc1cc(C)c(OCC(=O)NC2CCCCC2)cc1S(=O)([O-])=[NH]

InChI:

InChI=1/C15H21ClN2O4S/c1-10-7-12(16)14(23(17,20)21)8-13(10)22-9-15(19)18-11-5-3-2-4-6-11/h7-8,11H,2-6,9H2,1H3,(H3,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2716 kcal/mol

Physical Properties
Molecular Weight: 359.854 g/mol	logS: -4.22473	SlogP: 2.44772	Reactive groups: 0

Topological Properties
Globularity: 0.0409239	Sterimol/B1: 2.18894	Sterimol/B2: 3.26284	Sterimol/B3: 3.83386
Sterimol/B4: 8.34742	Sterimol/L: 18.0672

Surface and Volume Properties
Accessible surface: 595.629	Positive charged surface: 338.808	Negative charged surface: 256.822	Volume: 311.5
Hydrophobic surface: 445.512	Hydrophilic surface: 150.117

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02937649
PUBCHEM-ZINC02849886