MMsINC Database Search


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MMsINC code: MMs02064336

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₃S

SMILES:

Clc1cc2nccc(OS(=O)(=O)N3CCCCC3)c2cc1

InChI:

InChI=1/C14H15ClN2O3S/c15-11-4-5-12-13(10-11)16-7-6-14(12)20-21(18,19)17-8-2-1-3-9-17/h4-7,10H,1-3,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5824 kcal/mol

Physical Properties
Molecular Weight: 326.804 g/mol	logS: -3.5082	SlogP: 2.9977	Reactive groups: 0

Topological Properties
Globularity: 0.104128	Sterimol/B1: 3.18026	Sterimol/B2: 3.29681	Sterimol/B3: 3.86125
Sterimol/B4: 6.28672	Sterimol/L: 15.1425

Surface and Volume Properties
Accessible surface: 492.836	Positive charged surface: 275.217	Negative charged surface: 214.852	Volume: 273.625
Hydrophobic surface: 414.034	Hydrophilic surface: 78.802

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.