MMsINC Database Search


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MMsINC code: MMs00278018

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₅S

SMILES:

Clc1ccc(cc1)C(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1

InChI:

InChI=1/C17H16ClN3O5S/c18-14-3-1-13(2-4-14)17(22)19-9-11-20(12-10-19)27(25,26)16-7-5-15(6-8-16)21(23)24/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.696 kcal/mol

Physical Properties
Molecular Weight: 409.85 g/mol	logS: -4.80628	SlogP: 2.3949	Reactive groups: 0

Topological Properties
Globularity: 0.104687	Sterimol/B1: 3.8137	Sterimol/B2: 4.81786	Sterimol/B3: 4.8452
Sterimol/B4: 5.30423	Sterimol/L: 17.665

Surface and Volume Properties
Accessible surface: 604.581	Positive charged surface: 268.348	Negative charged surface: 336.233	Volume: 335.75
Hydrophobic surface: 438.361	Hydrophilic surface: 166.22

Pharmacophoric Properties
Hydrogen bond donors: 0	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.