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MMsINC code: MMs02981056

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₅S

SMILES:

Clc1ccccc1S(=O)(=O)c1ccc(cc1[N+](=O)[O-])C(=O)NCCCC

InChI:

InChI=1/C17H17ClN2O5S/c1-2-3-10-19-17(21)12-8-9-16(14(11-12)20(22)23)26(24,25)15-7-5-4-6-13(15)18/h4-9,11H,2-3,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.948 kcal/mol

Physical Properties
Molecular Weight: 396.851 g/mol	logS: -6.06428	SlogP: 3.6109	Reactive groups: 0

Topological Properties
Globularity: 0.0600844	Sterimol/B1: 3.71982	Sterimol/B2: 3.94198	Sterimol/B3: 4.46256
Sterimol/B4: 5.41344	Sterimol/L: 18.9705

Surface and Volume Properties
Accessible surface: 602.672	Positive charged surface: 302.468	Negative charged surface: 300.204	Volume: 332.5
Hydrophobic surface: 434.725	Hydrophilic surface: 167.947

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.