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MMsINC code: MMs02937649

Type: Neutral
Formula: C₁₅H₂₁ClN₂O₄S

SMILES:

Clc1cc(C)c(OCC(=O)NC2CCCCC2)cc1S(=O)(=O)N

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,(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)=27.0308 kcal/mol

Physical Properties
Molecular Weight: 360.862 g/mol	logS: -4.20034	SlogP: 2.12352	Reactive groups: 0

Topological Properties
Globularity: 0.0442231	Sterimol/B1: 2.14172	Sterimol/B2: 3.37956	Sterimol/B3: 3.74138
Sterimol/B4: 8.3336	Sterimol/L: 17.8279

Surface and Volume Properties
Accessible surface: 599.838	Positive charged surface: 366.665	Negative charged surface: 233.172	Volume: 312.875
Hydrophobic surface: 432.609	Hydrophilic surface: 167.229

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

MMs02937650
PUBCHEM-ZINC02849886