MMsINC Database Search


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MMsINC code: MMs03174165

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)NC(C)c2ccccc2)ccc1OCC(=O)N

InChI:

InChI=1/C16H17ClN2O4S/c1-11(12-5-3-2-4-6-12)19-24(21,22)13-7-8-15(14(17)9-13)23-10-16(18)20/h2-9,11,19H,10H2,1H3,(H2,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.713 kcal/mol

Physical Properties
Molecular Weight: 368.841 g/mol	logS: -4.3812	SlogP: 2.3391	Reactive groups: 0

Topological Properties
Globularity: 0.118994	Sterimol/B1: 3.84401	Sterimol/B2: 4.16133	Sterimol/B3: 5.04362
Sterimol/B4: 7.39164	Sterimol/L: 15.2991

Surface and Volume Properties
Accessible surface: 593.548	Positive charged surface: 299.124	Negative charged surface: 294.424	Volume: 314.625
Hydrophobic surface: 388.791	Hydrophilic surface: 204.757

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.