MMsINC Database Search


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MMsINC code: MMs00212374

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃S

SMILES:

Clc1ccc(cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1227 kcal/mol

Physical Properties
Molecular Weight: 364.853 g/mol	logS: -4.01605	SlogP: 2.4867	Reactive groups: 0

Topological Properties
Globularity: 0.103767	Sterimol/B1: 2.99412	Sterimol/B2: 3.35602	Sterimol/B3: 5.42855
Sterimol/B4: 6.10753	Sterimol/L: 16.7783

Surface and Volume Properties
Accessible surface: 568.407	Positive charged surface: 291.054	Negative charged surface: 277.353	Volume: 317.375
Hydrophobic surface: 484.548	Hydrophilic surface: 83.859

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.