MMsINC Database Search


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MMsINC code: MMs02557388

Type: Neutral
Formula: C₂₂H₁₆ClNO₃S

SMILES:

Clc1ccc(cc1)COc1ccc(cc1)\C=C(/S(=O)(=O)c1ccccc1)\C#N

InChI:

InChI=1/C22H16ClNO3S/c23-19-10-6-18(7-11-19)16-27-20-12-8-17(9-13-20)14-22(15-24)28(25,26)21-4-2-1-3-5-21/h1-14H,16H2/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4699 kcal/mol

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

Topological Properties
Globularity: 0.0528015	Sterimol/B1: 2.68641	Sterimol/B2: 3.10188	Sterimol/B3: 5.40203
Sterimol/B4: 6.0022	Sterimol/L: 21.1612

Surface and Volume Properties
Accessible surface: 673.995	Positive charged surface: 291.506	Negative charged surface: 382.489	Volume: 368.375
Hydrophobic surface: 560.654	Hydrophilic surface: 113.341

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.