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MMsINC code: MMs02109355

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃S

SMILES:

Clc1ccc(Sc2ccc(cc2[N+](=O)[O-])CN2CCOCC2)cc1

InChI:

InChI=1/C17H17ClN2O3S/c18-14-2-4-15(5-3-14)24-17-6-1-13(11-16(17)20(21)22)12-19-7-9-23-10-8-19/h1-6,11H,7-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.873 kcal/mol

Physical Properties
Molecular Weight: 364.853 g/mol	logS: -5.91759	SlogP: 4.498	Reactive groups: 0

Topological Properties
Globularity: 0.093145	Sterimol/B1: 2.84121	Sterimol/B2: 4.59488	Sterimol/B3: 5.58582
Sterimol/B4: 5.97082	Sterimol/L: 16.4784

Surface and Volume Properties
Accessible surface: 587.125	Positive charged surface: 320.293	Negative charged surface: 266.832	Volume: 320.625
Hydrophobic surface: 469.302	Hydrophilic surface: 117.823

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02109356
KEYORGANICS-ZINC01406209