MMsINC Database Search


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MMsINC code: MMs02142790

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₂S

SMILES:

Clc1cc(S(=O)(=O)Nc2ccccc2C#N)ccc1C

InChI:

InChI=1/C14H11ClN2O2S/c1-10-6-7-12(8-13(10)15)20(18,19)17-14-5-3-2-4-11(14)9-16/h2-8,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4304 kcal/mol

Physical Properties
Molecular Weight: 306.773 g/mol	logS: -4.29241	SlogP: 3.3209	Reactive groups: 0

Topological Properties
Globularity: 0.247023	Sterimol/B1: 3.48757	Sterimol/B2: 4.26761	Sterimol/B3: 5.18268
Sterimol/B4: 6.39721	Sterimol/L: 11.8876

Surface and Volume Properties
Accessible surface: 488.22	Positive charged surface: 210.731	Negative charged surface: 277.489	Volume: 263.125
Hydrophobic surface: 343.523	Hydrophilic surface: 144.697

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.