MMsINC Database Search


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MMsINC code: MMs02101679

Type: Neutral
Formula: C₁₈H₁₄ClNO₂S

SMILES:

Clc1nc(cc(C)c1S(=O)(=O)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H14ClNO2S/c1-13-12-16(14-8-4-2-5-9-14)20-18(19)17(13)23(21,22)15-10-6-3-7-11-15/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7501 kcal/mol

Physical Properties
Molecular Weight: 343.834 g/mol	logS: -5.69249	SlogP: 4.54322	Reactive groups: 0

Topological Properties
Globularity: 0.103937	Sterimol/B1: 2.11498	Sterimol/B2: 3.82878	Sterimol/B3: 4.81949
Sterimol/B4: 7.08563	Sterimol/L: 15.531

Surface and Volume Properties
Accessible surface: 540.052	Positive charged surface: 233.549	Negative charged surface: 300.664	Volume: 304.125
Hydrophobic surface: 474.838	Hydrophilic surface: 65.214

Pharmacophoric Properties
Hydrogen bond donors: 0	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.