MMsINC Database Search


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MMsINC code: MMs03165080

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₂S

SMILES:

Clc1ccc(nc1)NS(=O)(=O)c1cc(C)c(C)c(C)c1C

InChI:

InChI=1/C15H17ClN2O2S/c1-9-7-14(12(4)11(3)10(9)2)21(19,20)18-15-6-5-13(16)8-17-15/h5-8H,1-4H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4464 kcal/mol

Physical Properties
Molecular Weight: 324.832 g/mol	logS: -4.41636	SlogP: 3.76948	Reactive groups: 0

Topological Properties
Globularity: 0.221204	Sterimol/B1: 2.52282	Sterimol/B2: 3.80584	Sterimol/B3: 5.05412
Sterimol/B4: 7.54494	Sterimol/L: 12.6176

Surface and Volume Properties
Accessible surface: 515.665	Positive charged surface: 257.746	Negative charged surface: 257.918	Volume: 288.875
Hydrophobic surface: 435.909	Hydrophilic surface: 79.756

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.