MMsINC Database Search


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MMsINC code: MMs02652525

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂S

SMILES:

Clc1ccc(nc1)NS(=O)(=O)c1ccc(C)c(C)c1C

InChI:

InChI=1/C14H15ClN2O2S/c1-9-4-6-13(11(3)10(9)2)20(18,19)17-14-7-5-12(15)8-16-14/h4-8H,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1377 kcal/mol

Physical Properties
Molecular Weight: 310.805 g/mol	logS: -3.94244	SlogP: 3.46106	Reactive groups: 0

Topological Properties
Globularity: 0.210652	Sterimol/B1: 3.39414	Sterimol/B2: 3.46782	Sterimol/B3: 5.08264
Sterimol/B4: 6.37783	Sterimol/L: 12.6627

Surface and Volume Properties
Accessible surface: 498.441	Positive charged surface: 246.486	Negative charged surface: 251.954	Volume: 272.5
Hydrophobic surface: 419.87	Hydrophilic surface: 78.571

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.