MMsINC Database Search


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MMsINC code: MMs02148174

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(cc2)C)ccc1N1CCOCC1

InChI:

InChI=1/C17H19ClN2O3S/c1-13-2-5-15(6-3-13)24(21,22)19-14-4-7-17(16(18)12-14)20-8-10-23-11-9-20/h2-7,12,19H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.707 kcal/mol

Physical Properties
Molecular Weight: 366.869 g/mol	logS: -4.47382	SlogP: 3.28582	Reactive groups: 0

Topological Properties
Globularity: 0.0985921	Sterimol/B1: 2.13947	Sterimol/B2: 3.31289	Sterimol/B3: 4.37195
Sterimol/B4: 8.35757	Sterimol/L: 14.4324

Surface and Volume Properties
Accessible surface: 580.344	Positive charged surface: 353.11	Negative charged surface: 227.234	Volume: 326.75
Hydrophobic surface: 475.139	Hydrophilic surface: 105.205

Pharmacophoric Properties
Hydrogen bond donors: 1	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.