MMsINC Database Search


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MMsINC code: MMs02833472

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)\C(=C\c2ccc(N(C)C)cc2)\C#N)cc1

InChI:

InChI=1/C17H15ClN2O2S/c1-20(2)15-7-3-13(4-8-15)11-17(12-19)23(21,22)16-9-5-14(18)6-10-16/h3-11H,1-2H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5874 kcal/mol

Physical Properties
Molecular Weight: 346.838 g/mol	logS: -4.90391	SlogP: 3.74438	Reactive groups: 0

Topological Properties
Globularity: 0.069944	Sterimol/B1: 2.77924	Sterimol/B2: 4.31776	Sterimol/B3: 4.33413
Sterimol/B4: 6.71643	Sterimol/L: 16.9069

Surface and Volume Properties
Accessible surface: 575.038	Positive charged surface: 295.576	Negative charged surface: 279.462	Volume: 311.125
Hydrophobic surface: 468.112	Hydrophilic surface: 106.926

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.