MMsINC Database Search


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MMsINC code: MMs01485476

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄S

SMILES:

Clc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

InChI:

InChI=1/C18H19ClN2O4S/c19-16-8-4-5-9-17(16)25-14-18(22)20-10-12-21(13-11-20)26(23,24)15-6-2-1-3-7-15/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1204 kcal/mol

Physical Properties
Molecular Weight: 394.879 g/mol	logS: -4.09287	SlogP: 2.2519	Reactive groups: 0

Topological Properties
Globularity: 0.0648408	Sterimol/B1: 2.80518	Sterimol/B2: 3.21031	Sterimol/B3: 5.74933
Sterimol/B4: 6.54313	Sterimol/L: 18.0138

Surface and Volume Properties
Accessible surface: 626.001	Positive charged surface: 332.578	Negative charged surface: 293.423	Volume: 343.125
Hydrophobic surface: 536.353	Hydrophilic surface: 89.648

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.