MMsINC Database Search


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MMsINC code: MMs02936656

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₄S

SMILES:

Clc1cc(C)c(OCC(=O)N)cc1S(=O)(=O)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.096 kcal/mol

Physical Properties
Molecular Weight: 368.841 g/mol	logS: -4.21446	SlogP: 2.25742	Reactive groups: 0

Topological Properties
Globularity: 0.0889741	Sterimol/B1: 2.48868	Sterimol/B2: 3.8735	Sterimol/B3: 5.53735
Sterimol/B4: 7.74751	Sterimol/L: 17.0384

Surface and Volume Properties
Accessible surface: 596.415	Positive charged surface: 312.871	Negative charged surface: 283.543	Volume: 312.25
Hydrophobic surface: 401.086	Hydrophilic surface: 195.329

Pharmacophoric Properties
Hydrogen bond donors: 2	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.