MMsINC Database Search


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MMsINC code: MMs02557399

Type: Neutral
Formula: C₂₂H₁₆ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)\C(=C\c2ccccc2OCc2ccccc2)\C#N)cc1

InChI:

InChI=1/C22H16ClNO3S/c23-19-10-12-20(13-11-19)28(25,26)21(15-24)14-18-8-4-5-9-22(18)27-16-17-6-2-1-3-7-17/h1-14H,16H2/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4868 kcal/mol

Physical Properties
Molecular Weight: 409.893 g/mol	logS: -6.79478	SlogP: 5.52378	Reactive groups: 0

Topological Properties
Globularity: 0.107915	Sterimol/B1: 2.51535	Sterimol/B2: 4.14139	Sterimol/B3: 4.53371
Sterimol/B4: 10.6329	Sterimol/L: 14.7679

Surface and Volume Properties
Accessible surface: 671.965	Positive charged surface: 291.72	Negative charged surface: 380.245	Volume: 369.75
Hydrophobic surface: 564.192	Hydrophilic surface: 107.773

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.