MMsINC Database Search


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MMsINC code: MMs03639565

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)NC(C(=O)NCc2ccccc2)CO)cc1

InChI:

InChI=1/C16H17ClN2O4S/c17-13-6-8-14(9-7-13)24(22,23)19-15(11-20)16(21)18-10-12-4-2-1-3-5-12/h1-9,15,19-20H,10-11H2,(H,18,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0579 kcal/mol

Physical Properties
Molecular Weight: 368.841 g/mol	logS: -3.69508	SlogP: 1.562	Reactive groups: 0

Topological Properties
Globularity: 0.091782	Sterimol/B1: 3.70582	Sterimol/B2: 4.0059	Sterimol/B3: 4.4312
Sterimol/B4: 6.24915	Sterimol/L: 16.6186

Surface and Volume Properties
Accessible surface: 597.946	Positive charged surface: 293.696	Negative charged surface: 304.251	Volume: 318.5
Hydrophobic surface: 431.526	Hydrophilic surface: 166.42

Pharmacophoric Properties
Hydrogen bond donors: 3	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.