MMsINC Database Search


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MMsINC code: MMs00291343

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C16H16ClN3O4S/c17-13-1-7-16(8-2-13)25(23,24)19-11-9-18(10-12-19)14-3-5-15(6-4-14)20(21)22/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.608 kcal/mol

Physical Properties
Molecular Weight: 381.84 g/mol	logS: -4.69355	SlogP: 2.7591	Reactive groups: 0

Topological Properties
Globularity: 0.0430383	Sterimol/B1: 2.52882	Sterimol/B2: 3.28603	Sterimol/B3: 4.87569
Sterimol/B4: 4.90587	Sterimol/L: 19.2672

Surface and Volume Properties
Accessible surface: 580.754	Positive charged surface: 263.962	Negative charged surface: 316.793	Volume: 316
Hydrophobic surface: 432.129	Hydrophilic surface: 148.625

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: no related molecules available.