MMsINC Database Search


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MMsINC code: MMs02557389

Type: Neutral
Formula: C₂₂H₁₆ClNO₃S

SMILES:

Clc1ccccc1COc1ccc(cc1)\C=C(/S(=O)(=O)c1ccccc1)\C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4397 kcal/mol

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

Topological Properties
Globularity: 0.0476967	Sterimol/B1: 2.35605	Sterimol/B2: 4.57331	Sterimol/B3: 4.95638
Sterimol/B4: 6.21793	Sterimol/L: 19.9652

Surface and Volume Properties
Accessible surface: 661.225	Positive charged surface: 289.842	Negative charged surface: 371.383	Volume: 369.375
Hydrophobic surface: 552.085	Hydrophilic surface: 109.14

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.